schrodinger.application.matsci.builderwidgets module

Common widgets and code for builders such as the TM Complex Builder and the Oligamer builder

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.builderwidgets.get_builtin_template_items(path, item_type, item_class=None)[source]

Get a list of the built-in templates

Parameters
  • path (str) – The path to the script (generated via __file__ property)

  • item_type (str) – The type item these templates are. Will form the base name of the template directory. For example, polymer items might have types of “monomer” or “initiator” while complexes might have have a type of “ligand”.

  • item_class (type(QtWidgets.QListWidgetItem)) – The base class to use when creating the template items. Defaults to QtWidgets.QListWidgetItem

Return tuple(item_class)

A list of the builtin template items

schrodinger.application.matsci.builderwidgets.get_builtin_directory(path, item_type)[source]

Given a path to a script and an item type, generate the path to built-in templates for that script and item_type

If the script is located at /A/B/bob.py, the path returned will be /A/B/bob_dir/item_type_templates

Parameters
  • path (str) – The path to the script (generated via __file__ property)

  • item_type (str) – The type item these templates are. Will form the base name of the template directory

Return type

str

Returns

The path to the built-in directory for templates of item_type for the script at path

class schrodinger.application.matsci.builderwidgets.TemplateSelectorFilterListPopUp(parent)[source]

Bases: schrodinger.ui.qt.filter_list.FilterListPopUp

A pop up widget that allows for dynamic filtering and selection of template structures.

__init__(parent)[source]
Parameters

parent (QtWidgets.QWidget) – parent widget

getSelection()[source]

Get the currently selected template

Return str or None

String indicating the name of the template or None if no template is selected.

setSelection(template)[source]

Set the template to the requested value.

Parameters

template (str) – The name of the template to set the pop up to.

Raises
  • ValueError – If the requested template name was not found. In these cases, the template will not be changed and template_changed will not be emitted.

  • RuntimeError – If more than one matching template was found. In these cases, the template will not be changed and template_changed will not be emitted.

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
applyAliasedSettings(settings)

Applies any aliased settings with new values from the dictionary. Any aliases not present in the settings dictionary will be left unchanged.

Parameters

settings (dict) – a dictionary mapping aliases to new values to apply

applyFilters()

Apply the current filter text and predefined filters to the list contents.

applySettings(settings, target=None)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
TemplateSelectorFilterListPopUp.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFilters()

Clear all item filters.

clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
dataChanged
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
estimateMaxHeight()

Return an estimate of the maximum allowable height of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable height. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable height

Return type

int

estimateMaxWidth()

Return an estimate of the maximum allowable width of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable width. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable width

Return type

int

event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
filtersChanged
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getAliasedSettings()
getAliasedValue(alias)
getContentsMargins(self) Tuple[int, int, int, int]
getObjValue(obj)
getPersistenceKey(alias)

Return a unique identifier for saving/restoring a setting in the preferences. Override this method to change the key scheme (this is necessary if creating a common resource which is shared by multiple panels).

Parameters

alias (str) – the alias for which we are generating a key

getSettings(target=None, ignore_list=None)
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(event)

Emit a signal every time this pop up is hidden.

inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
TemplateSelectorFilterListPopUp.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
installPopUpEventFilter(event_filter)

Install the provided event filter on all widgets within this pop up that can receive focus.

Note

This function only installs the event filter on immediate children of this widget. As a result, keyboard events on grandchildren (or later descendant) widgets will not be handled properly. If this causes issues, the implementation will have to be modified.

Parameters

event_filter (_BasisSelectorPopUpEventFilter) – The event filter to install

isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isItemHidden(item_txt)
Returns

True if the item with the specified text is in the list and hidden, False otherwise.

Return type

bool

isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(event)

Close the popup if enter/return is pressed.

See Qt documentation for argument documentation.

keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineEditUpdated(text)

Update this pop up in response to the user changing the line edit text. Note that, by default, this widget will not be able to send signals during execution of this method. This prevents an infinite loop of PopUp.lineEditUpdated and LineEditWithPopUp.popUpUpdated. To modify this behavior, subclass LineEditWithPopUp and reimplement LineEditWithPopUp.popUpUpdated.

Parameters

text (str) – The current text of the line edit

lineWidth(self) int
loadPersistentOptions()

Load all persistent options from the preferences.

locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateSelectorFilterListPopUp.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

onDataChanged()

Emit the dataChanged signal when a new item is selected.

onReturnPressed()

Check if an item has been selected and, if so, set that item as the current item. If a current item has been set, hide the popup.

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
popUpResized
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateSelectorFilterListPopUp.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
TemplateSelectorFilterListPopUp.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
savePersistentOptions()

Store all persistent options to the preferences.

TemplateSelectorFilterListPopUp.scroll(self, int, int)
TemplateSelectorFilterListPopUp.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAlias(alias, obj, persistent=False)

Sets an alias to conveniently access an object.

Parameters
  • alias (hashable) – any hashable, but typically a string name

  • obj (object) – the actual object to be referenced

  • persistent (bool) – whether to make the setting persistent

setAliasedValue(alias, value)
setAliases(alias_dict, persistent=False)

Sets multiple aliases at once. Already used aliases are overwritten; other existing aliases are not affected.

Parameters
  • alias_dict (dict) – map of aliases to objects

  • persistent (bool) – whether to make the settings persistent

setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
TemplateSelectorFilterListPopUp.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
TemplateSelectorFilterListPopUp.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateSelectorFilterListPopUp.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
TemplateSelectorFilterListPopUp.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
TemplateSelectorFilterListPopUp.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
TemplateSelectorFilterListPopUp.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjValue(obj, value)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setPersistent(alias=None)

Set options to be persistent. Any options to be made persistent must be aliased, since the alias is used to form the preference key. If no alias is specified, all aliased settings will be made persistent.

Parameters

alias (str or None) – the alias to save, or None

setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
TemplateSelectorFilterListPopUp.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateSelectorFilterListPopUp.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
setup()

Sets up the widget’s UI and connections.

sharedPainter(self) QPainter
show(self)
showEvent(event)

Emit a signal every time this pop up is shown.

showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
subWidgetHasFocus()

Return True if any widget within the pop up has focus. False otherwise.

Note

Note that combo boxes have various list view and frame children that can receive focus (and which of these widgets can receive focus varies by OS). As a result, we check the full ancestry of the focus widget here rather than just checking it’s parent. Also note that we can’t use Qt’s isAncestorOf() function to check ancestry, since combo box drop downs are considered to be their own window and isAncestorOf() requires ancestors to be part of the same window.

tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateSelectorFilterListPopUp.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibilityChanged
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.TemplateSelectorFilterListToolButton(parent)[source]

Bases: schrodinger.ui.qt.filter_list.ToolButtonWithFilterListPopUp

Custom tool button with a template structure selector filter list pop up.

POP_UP_CLASS = None
getSelection()[source]
setSelection(template)[source]
ALIGN_AUTO = 4
ALIGN_BOTTOM = 1
ALIGN_LEFT = 3
ALIGN_RIGHT = 2
ALIGN_TOP = 0
DelayedPopup = 0
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
InstantPopup = 2
MenuButtonPopup = 1
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class ToolButtonPopupMode

Bases: int

__init__(parent)
Parameters
  • parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

  • pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

  • arrow_type (Qt.ArrowType) – Type of arrow to display in the button

  • text (str) – Text to set for this button. If not specified, only an icon will be shown.

acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
animateClick(self, msecs: int = 100)
applySettings(settings)

Apply the specified settings to the filters.

Parameters

settings (dict) – Settings to be applied.

arrowType(self) Qt.ArrowType
autoExclusive(self) bool
autoFillBackground(self) bool
autoRaise(self) bool
autoRepeat(self) bool
autoRepeatDelay(self) int
autoRepeatInterval(self) int
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
checkStateSet(self)
childAt(self, QPoint) QWidget
TemplateSelectorFilterListToolButton.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFilters()

Clear all pop up filters

clearFocus(self)
clearMask(self)
click(self)
clicked

clicked(self, checked: bool = False) [signal]

close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
defaultAction(self) QAction
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
filtersChanged
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getSettings(**kwargs)

Get the current filter settings.

Returns

Map of the current filter settings

Return type

dict

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
group(self) QButtonGroup
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
hitButton(self, QPoint) bool
icon(self) QIcon
iconSize(self) QSize
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionToolButton)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
TemplateSelectorFilterListToolButton.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isCheckable(self) bool
isChecked(self) bool
isDown(self) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isItemHidden(item_txt)

Return whether the specified item text is hidden.

Parameters

item_txt (str) – Item text to check

Returns

True if item is n list and is hidden, False otherwise

Return type

bool

isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
menu(self) QMenu
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateSelectorFilterListToolButton.move(self, int, int) -> None
moveEvent(event)

Update the pop up position and size when the widget is moved

moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextCheckState(self)
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

onClicked()

If the button is clicked, toggle the check state of the button, which should toggle the visibility of the pop up.

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
popUpClosing
popUpUpdated(text)

Whenever the pop up emits the dataChanged signal, update the widget. This function should be implemented in subclasses if required.

Parameters

text (str) – The text emitted with the dataChanged signal

property pop_up_visible
Returns

whether the pop up frame is visible to its parent

Return type

bool

popupMode(self) QToolButton.ToolButtonPopupMode
pos(self) QPoint
pressed

pressed(self) [signal]

previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
released

released(self) [signal]

removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateSelectorFilterListToolButton.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
TemplateSelectorFilterListToolButton.resize(self, int, int) -> None
resizeEvent(event)

Update the pop up position and size when the widget is resized

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
TemplateSelectorFilterListToolButton.scroll(self, int, int)
TemplateSelectorFilterListToolButton.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setArrowType(self, Qt.ArrowType)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoExclusive(self, bool)
setAutoFillBackground(self, bool)
setAutoRaise(self, bool)
setAutoRepeat(self, bool)
setAutoRepeatDelay(self, int)
setAutoRepeatInterval(self, int)
setBackgroundRole(self, QPalette.ColorRole)
TemplateSelectorFilterListToolButton.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setCheckable(self, bool)
setChecked(checked)

Set the button check state, and also alter the pop up visibility. Note that the button should be checked if and only if the pop up is visible, and that changing the visibility of the pop up (e.g. by clicking the button) will also change the check state. :param checked: whether the button should be checked :type checked: bool

TemplateSelectorFilterListToolButton.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDefaultAction(self, QAction)
setDisabled(self, bool)
setDown(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateSelectorFilterListToolButton.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)
TemplateSelectorFilterListToolButton.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIcon(self, QIcon)
setIconSize(self, QSize)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
TemplateSelectorFilterListToolButton.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMenu(self, QMenu)
setMinimumHeight(self, int)
TemplateSelectorFilterListToolButton.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setPopUp(pop_up)

Set the pop up widget to the specified pop up widget instance.

setPopUpClass(pop_up_class)

If a pop up class was not specified via the constructor, use this method to set it after the fact. Useful for placing widgets into *.ui files.

setPopupHalign(popup_halign)

Specify whether the pop up should have its right edge aligned with the right edge of the widget (ALIGN_RIGHT), have its left edge aligned with the left edge of the widget (ALIGN_LEFT), or have it’s horizontal alignment determined automatically (ALIGN_AUTO). Note that this setting is moot if the widget is wider than the pop up’s size hint, as the pop up will be extended to the same width as the widget.

Parameters

popup_halign (int) – The desired horizontal alignment of the pop up. Must be one of ALIGN_RIGHT, ALIGN_LEFT, or ALIGN_AUTO.

setPopupMode(self, QToolButton.ToolButtonPopupMode)
setPopupValign(popup_valign)

Specify whether the pop up should appear above (ALIGN_TOP), below (ALIGN_BOTTOM) the widget, or have it’s vertical alignment determined automatically (ALIGN_AUTO).

Parameters

popup_valign (int) – The desired vertical alignment of the pop up. Must be either ALIGN_TOP, ALIGN_BOTTOM, or ALIGN_AUTO.

setProperty(self, str, Any) bool
setShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int])
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
TemplateSelectorFilterListToolButton.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateSelectorFilterListToolButton.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setText(self, str)
setToolButtonStyle(self, Qt.ToolButtonStyle)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
shortcut(self) QKeySequence
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMenu(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
text(self) str
thread(self) QThread
timerEvent(self, QTimerEvent)
toggle(self)
toggled

toggled(self, bool) [signal]

toolButtonStyle(self) Qt.ToolButtonStyle
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
triggered

triggered(self, QAction) [signal]

underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateSelectorFilterListToolButton.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.TemplateSelector(*args, item_class=None, command=None, **kwargs)[source]

Bases: schrodinger.ui.qt.swidgets.SelectorWithPopUp

A frame that allows the user to specify a template structure from a pop up list.

TOOL_BUTTON_CLASS = None
__init__(*args, item_class=None, command=None, **kwargs)[source]

Extend super’s __init__ by assigning a self.item_class attribute. This attribute is the base class used when creating/updating the item list in this class’ list widget.

Parameters
  • item_class (type(QtWidgets.QListWidgetItem)) – The child class of QListWidgetItem to use when updating or resetting items in the list widget. If None, then defaults to the base QListWidgetItem class.

  • command (function) – function to call when the selector’s tool button’s pop up’s data are changed

selectionChanged()[source]

Set the line edit to the newly selected template name

getSelection()[source]

Get the current selection

Return type

str

Returns

The current selection

setSelection(template)[source]

Set the template name for the widget

Parameters

template (str) – The name of the template structure to set

Raises

ValueError – If the template name is not recognized

reset()[source]

Reset the widget

silentlySetTemplates(template_names)[source]

Set the items for the selector without emitting any signals

Parameters

template_names (list(str)) – A list of the new template names for the selector

silentlyTryToSelectTemplate(text)[source]

Select the item with the given text and do so without emitting any signals. Also do not give an error if no item with text exists.

Parameters

text (str) – The text of the item to select

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addStretch()

Add stretch to the frame layout.

addWidget(widget)

Add widget to the frame layout.

Parameters

widget (QWidget) – Widget to place on the layout

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
TemplateSelector.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFilters()

Clear the filters and make all options visible

clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
TemplateSelector.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateSelector.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateSelector.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
TemplateSelector.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
TemplateSelector.scroll(self, int, int)
TemplateSelector.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
TemplateSelector.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
TemplateSelector.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateSelector.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
TemplateSelector.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
TemplateSelector.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
TemplateSelector.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
TemplateSelector.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateSelector.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateSelector.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.TemplateCombo(*args, **kwargs)[source]

Bases: schrodinger.ui.qt.swidgets.SComboBox

A Combo Box for managing template lists

__init__(*args, **kwargs)[source]

See parent class for documentation

silentlySetItems(items)[source]

Set the items for the selector without emitting any signals

Parameters

items (list) – The new items (str) for the combo box

silentlyTryToSelectText(text)[source]

Select the item with the given text and do so without emitting any signals. Also do not give an error if no item with text exists.

Parameters

text (str) – The text of the item to select

AdjustToContents = 0
AdjustToContentsOnFirstShow = 1
AdjustToMinimumContentsLength = 2
AdjustToMinimumContentsLengthWithIcon = 3
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
InsertAfterCurrent = 4
InsertAlphabetically = 6
InsertAtBottom = 3
InsertAtCurrent = 2
InsertAtTop = 1
InsertBeforeCurrent = 5
class InsertPolicy

Bases: int

NoInsert = 0
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class SizeAdjustPolicy

Bases: int

__len__()

Return len(self).

acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
activated

activated(self, int) [signal] activated(self, str) [signal]

addAction(text, callback)

Add an “action” menu item. When selected by the user, it will invoke the callback and re-select the previously selected item.

addActions(self, Iterable[QAction])
addItem(*args, **kwargs)

Add given items and emit signals as needed.

addItems(*args, **kwargs)

Add given items and emit signals as needed.

addItemsFromDict(items)

Add items to the combo box from a dictionary of {text: user_data}. Note that setting the order of elements requires a collections.OrderedDict

Parameters

items (dict) – A dictionary of {text: user_data} to add to the combo box

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
TemplateCombo.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clear(self)
clearEditText(self)
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
completer(self) QCompleter
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
count(self) int
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
currentData(role=256)

Get the user data for the currently selected item

Parameters

role (int) – The role to retrieve data for

Returns

The user data

currentIndex(self) int
currentIndexChanged
currentString()

Obsolete. Use QComboBox.currentText() instead.

Return type

str

Returns

The currentText() value of the ComboBox converted to a string

currentText(self) str
currentTextChanged

currentTextChanged(self, str) [signal]

cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
duplicatesEnabled(self) bool
dynamicPropertyNames(self) List[QByteArray]
editTextChanged

editTextChanged(self, str) [signal]

effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findData(self, Any, role: int = Qt.UserRole, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchExactly | Qt.MatchCaseSensitive) int
findDataPy(data, role=256)

Get the index of the item containing the specified data. Comparisons are done in Python rather than in C++ (as they are in findData), so Python types without a direct C++ mapping can be compared correctly.

Parameters
  • data (object) – The data to search for

  • role (int) – The role to search

Raises

ValueError – If the specified data cannot be found

findText(self, str, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchExactly | Qt.MatchCaseSensitive) int
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasFrame(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
hidePopup(self)
highlighted

highlighted(self, int) [signal] highlighted(self, str) [signal]

iconSize(self) QSize
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionComboBox)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
inputMethodQuery(self, Qt.InputMethodQuery, Any) Any
TemplateCombo.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
insertItem(self, int, str, userData: Any = None)
insertItem(self, int, QIcon, str, userData: Any = None) None
insertItems(self, int, Iterable[str])
insertPolicy(self) QComboBox.InsertPolicy
insertSeparator(self, int)
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEditable(self) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
itemData(self, int, role: int = Qt.UserRole) Any
itemDelegate(self) QAbstractItemDelegate
itemIcon(self, int) QIcon
itemText(self, int) str
items()

Return the current list of items in the combo box.

Return type

list

Returns

the current list of items

keyPressEvent(event)

Ignore Up/Down key press events if any action items are present. In the future, consider re-implementing these handlers; it’s a non- trivial task. See http://code.metager.de/source/xref/lib/qt/src/gui/widgets/qcombobox.cpp#2931

keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineEdit(self) QLineEdit
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maxCount(self) int
maxVisibleItems(self) int
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumContentsLength(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
model(self) QAbstractItemModel
modelColumn(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateCombo.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
removeItem(self, int)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateCombo.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
reset()

Reset the current ComboBox item to the default item.

resize(self, QSize)
TemplateCombo.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
rootModelIndex(self) QModelIndex
saveGeometry(self) QByteArray
TemplateCombo.scroll(self, int, int)
TemplateCombo.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
TemplateCombo.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setCompleter(self, QCompleter)
TemplateCombo.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCurrentData(data, role=256)

Select the index with the specified user data

Parameters
  • text – The user data to select

  • role (int) – The role to search

Raises

ValueError – If the specified data is not found in the combo box

setCurrentIndex(self, int)
setCurrentText(text)

Set the combobox to the item with the supplied text

Parameters

text (str) – The text of the item to make the current item

Raise

ValueError if no item with text exists

setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setDuplicatesEnabled(self, bool)
setEditText(self, str)
setEditable(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateCombo.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrame(self, bool)
setGeometry(self, QRect)
TemplateCombo.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIconSize(self, QSize)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setInsertPolicy(self, QComboBox.InsertPolicy)
setItemData(self, int, Any, role: int = Qt.ItemDataRole.UserRole)
setItemDelegate(self, QAbstractItemDelegate)
setItemIcon(self, int, QIcon)
setItemText(self, int, str)
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineEdit(self, QLineEdit)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaxCount(self, int)
setMaxVisibleItems(self, int)
setMaximumHeight(self, int)
TemplateCombo.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumContentsLength(self, int)
setMinimumHeight(self, int)
TemplateCombo.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModel(self, QAbstractItemModel)
setModelColumn(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setRootModelIndex(self, QModelIndex)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeAdjustPolicy(self, QComboBox.SizeAdjustPolicy)
TemplateCombo.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateCombo.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setValidator(self, QValidator)
setView(self, QAbstractItemView)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
showPopup(self)
signalsBlocked(self) bool
size(self) QSize
sizeAdjustPolicy(self) QComboBox.SizeAdjustPolicy
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateCombo.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
validator(self) QValidator
view(self) QAbstractItemView
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.TemplateManager(parent, templates, custom_path)[source]

Bases: PyQt5.QtWidgets.QDialog

A dialog that manages the user templates - currently only allows deletion

customDirChanged
__init__(parent, templates, custom_path)[source]

Create a TemplateManager object

Parameters
  • parent (QWidget) – The window to display this dialog over

  • templates (list) – list of template names in the self.parent.custom_path directory

  • custom_path (str) – The directory where the custom templates are stored

deleteTemplate()[source]

Delete the selected template

changeTemplateDirectory()[source]

Change the directory the custom templates are read from/saved to

useDefaultTemplateDirectory()[source]

Switch the custom template directory back to the default directory

Accepted = 1
class DialogCode

Bases: int

DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Rejected = 0
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
accept(self)
acceptDrops(self) bool
accepted

accepted(self) [signal]

accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
TemplateManager.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
done(self, int)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
exec(self) int
exec_(self) int
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
finished

finished(self, int) [signal]

focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
TemplateManager.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isSizeGripEnabled(self) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateManager.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

open(self)
overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
reject(self)
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateManager.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
TemplateManager.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
result(self) int
saveGeometry(self) QByteArray
TemplateManager.scroll(self, int, int)
TemplateManager.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
TemplateManager.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
TemplateManager.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateManager.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)
TemplateManager.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
TemplateManager.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumHeight(self, int)
TemplateManager.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModal(self, bool)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setResult(self, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeGripEnabled(self, bool)
TemplateManager.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateManager.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateManager.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.SketcherStructureMixin[source]

Bases: object

Contains some general use methods for getting a ligand structure from the 2D sketcher

changeMarkerAtomsToTempElement(struct, rx_atoms=None)[source]

Change all the marker atoms in the structure to a specific element

Parameters
  • struct (schrodinger.structure.Structure) – The structure to modify

  • rx_atoms (dict) – A dictionary with keys that are the x value for Rx atoms and values that are lists of atom indexes with that x value. If not supplied, the Rx atoms will be found from structure properties.

getSketcherStructure(quiet_if_empty=False)[source]

Get the structure from the sketcher and set it up for use as a Ligand

Performs the following manipulations:
  • Stores the index of the R1/R2 marker atoms as structure properties

  • Changes R1/R2 to hydrogen atoms

  • Checks to ensure consistent use of Rx in the structure

Parameters

quiet_if_empty (bool) – If True, do not post a warning if the sketcher contains no structure

Return type

schrodinger.structure.Structure or None

Returns

The structure object from the sketcher, or None if an error occured along the way

getRxAtoms()[source]

Find the atoms marked as R groups in the sketcher structure

Return type

(dict, int)

Returns

dict keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based). The int return value is the largest value of x in the dictionary keys.

validateRAtomIdentity(rx_atoms, max_x)[source]

Overwrite in a child class to run validation on the values of the R atoms and error code. An error message should be displayed to the user by this method if appropriate

Parameters
  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms

Return type

bool

Returns

True if everything is OK, False if not

validateRAtomStructure(struct, rx_atoms, max_x)[source]

Overwrite in a child class to run validation on the R atoms that requires a schrodinger.structure.Structure object. An error message should be displayed to the user by this method if appropriate.

Parameters
  • struct (schrodinger.structure.Structure) – The structure to use for validating the Ra atoms

  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms

Return type

bool

Returns

True if everything is OK, False if not

class schrodinger.application.matsci.builderwidgets.MinimizeMixin[source]

Bases: object

Methods to convert a 2D structure to a 3D structure and minimize it

convert2DTo3DAndMinimize()[source]

Minimize the structure, converting from 2D to 3D first if necessary

findAttachmentMarkers()[source]

Find the atoms that mark attachment points. The index of each marker atom is stored in self.markers in ascending order of Rx value.

class schrodinger.application.matsci.builderwidgets.TemplateNameDialog(master, user_accept_function=None, standard_buttons=None, nonstandard_buttons=None, help_topic='', title=None)[source]

Bases: schrodinger.ui.qt.swidgets.SDialog

A dialog to get a template name (or any name that forms a file name)

layOut()[source]

Lay out the widgets

accept()[source]

Ensure the text edit is valid, warn and do not close if not

reject()[source]

Blank out the text edit if cancelled

classmethod getText(master, title='Template Name')[source]

Open an instance of the dialog and return the result

Return type

str

Returns

The specified filename. A blank string is returned if the user cancelled.

Accepted = 1
class DialogCode

Bases: int

DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Rejected = 0
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
__init__(master, user_accept_function=None, standard_buttons=None, nonstandard_buttons=None, help_topic='', title=None)

Creat an SDialog object

Parameters
  • master (QWidget) – The parent of this dialog

  • user_accept_function (callable) – A function to call from a custom accept method implemented in a subclass

  • standard_buttons (list) – List of standard buttons to add - each item must be a QDialogButtonBox.StandardButton constant (i.e. QDialogButtonBox.Ok). The default if no standard buttons or non-standard buttons are provided is Ok and Cancel.

  • nonstandard_buttons (list of (QPushButton, QDialogButtonBox.ButtonRole) tuples) – Each item of the list is a tuple containing an existing button and a ButtonRole such as AcceptRole. The default if no standard buttons or non-standard buttons are provided is Ok and Cancel buttons.

  • help_topic (str) – The help topic for this panel. If the help topic is provided a help button will automatically be added to the panel.

  • title (str) – The dialog window title

acceptDrops(self) bool
accepted

accepted(self) [signal]

accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
TemplateNameDialog.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
done(self, int)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(msg)

Display an error dialog with a message

Parameters

msg (str) – The message to display in the error dialog

event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
exec(self) int
exec_(self) int
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
finished

finished(self, int) [signal]

focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
giveHelp()

Display the help topic for this dialog

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
info(msg)

Display an information dialog with a message

Parameters

msg (str) – The message to display in the information dialog

inherits(self, str) bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
TemplateNameDialog.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isSizeGripEnabled(self) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
TemplateNameDialog.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

open(self)
overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

question(msg, button1='OK', button2='Cancel')

Display a question dialog with a message Returns True if first button (default OK) is pressed, False otherwise.

Parameters
  • msg (str) – The message to display in the question dialog

  • button1 (str) – The text to display on first button

  • button2 (str) – The text to display on second button

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
TemplateNameDialog.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
reset()

Reset the panel when the Reset button is pressed. Must be re-implemented in a subclass

resize(self, QSize)
TemplateNameDialog.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
result(self) int
saveGeometry(self) QByteArray
TemplateNameDialog.scroll(self, int, int)
TemplateNameDialog.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
TemplateNameDialog.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
TemplateNameDialog.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
TemplateNameDialog.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)
TemplateNameDialog.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
TemplateNameDialog.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumHeight(self, int)
TemplateNameDialog.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModal(self, bool)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setResult(self, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeGripEnabled(self, bool)
TemplateNameDialog.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
TemplateNameDialog.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
TemplateNameDialog.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
warning(msg)

Display a warning dialog with a message

Parameters

msg (str) – The message to display in the warning dialog

whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.SketcherBox(master, builtin_path, custom_dirname, layout, add_custom_template=True, single_rx_atom=False)[source]

Bases: schrodinger.application.matsci.builderwidgets.SketcherStructureMixin, schrodinger.ui.qt.swidgets.SFrame

Set of widgets that controls a 2D sketcher and has additional widgets that allow the user to load/save/delete templates for the sketcher and import structures from the workspace into the sketcher.

templatesUpdated
__init__(master, builtin_path, custom_dirname, layout, add_custom_template=True, single_rx_atom=False)[source]

Create a SketcherBox instance

Parameters
  • master (QWidget) – Must have a warning method

  • builtin_path (str) – The absolute path to the built-in templates

  • custom_dirname (str) – The base name of the path to the custom templates

  • layout (QBoxLayout) – The layout to place this widget into

  • add_custom_template (bool) – Whether “Custom” template should be allowed in template list

  • single_rx_atom (bool) – If True, there can only be one single rx atom

filterTemplates()[source]

Filter templates based on whether single rx atom is requested.

Returns

valid templates

Return type

list

getDefaultCustomTemplateDir()[source]

Get the default directory for user templates

setCustomTemplateDir(path)[source]

The user changed the custom template directory

Parameters

path (str) – The new custom directory path. Use the module constant RESET_TO_DEFAULT_CUSTOM_DIR to reset to the Schrodinger default

getRecentTemplatePath()[source]

Get the path to the recent template file

Return type

str

Returns

The path to the recent template file

importWorkspace()[source]

Get the workspace structure and place it in the sketcher

clearSketcher()[source]

Remove the current structure from the sketcher

buildTemplateList(select='')[source]

Build a list of all templates - built in or user-defined. This list is stored in self.templates and replaces the current list in the Template Combobox.

Parameters

select (str) – The template that should be selected in the Template Combobox when all is said and done.

getUserTemplateList()[source]

Get the list of user templates

Return type

list

Returns

list of template names in the self.custom_path

getRecentTemplatesList()[source]

Get a list of recently used templates.

Return type

list of str

Returns

Items of the list are the names of recently used templates. The list is sorted in order from most to least recently used.

updateRecentTemplateFile(name)[source]

Add a template as the most recently used template file.

Parameters

name (str) – The name of the most recently used template - should correspond to the name of the template structure file.

saveTemplate()[source]

Save the current sketcher structure as a new user-defined template

readTemplateStructure(name)[source]

Read in a template file based name. The file name read is name + TEMPLATE_EXTENSION.

Parameters

name (str) – The base name of the template file without the extension

Return type

schrodinger.structure.Structure

Returns

The structure that was read in

loadTemplate(template_index)[source]

Load a template into the sketcher

Parameters

template_index (int) – The index in the templates list of the template to load

setAtomRNumbers(struct, rx_atoms)[source]

Set the Rnumbers based on the structure with Hydrogen atoms and the corresponding atom indexes marked with that Rx value.

Parameters
  • struct (structure.Structure) – a monomer structure

  • rx_atoms (dict) – keys are Rx x values and values are lists of atom indexes marked with that Rx value

setSketcherStructure(struct, rm_polymer_prop=True)[source]

Set struct as the structure in the sketcher

Parameters
  • struct (structure.Structure) – the structure to be placed in the 2D sketcher

  • rm_polymer_prop (bool) – remove the s_matsci_polymer_role property for each atom, if True

manageTemplates()[source]

Open a window to allow the user to manage existing templates

reset()[source]

Reset all widgets

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addStretch()

Add stretch to the frame layout.

addWidget(widget)

Add widget to the frame layout.

Parameters

widget (QWidget) – Widget to place on the layout

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
changeMarkerAtomsToTempElement(struct, rx_atoms=None)

Change all the marker atoms in the structure to a specific element

Parameters
  • struct (schrodinger.structure.Structure) – The structure to modify

  • rx_atoms (dict) – A dictionary with keys that are the x value for Rx atoms and values that are lists of atom indexes with that x value. If not supplied, the Rx atoms will be found from structure properties.

childAt(self, QPoint) QWidget
SketcherBox.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getRxAtoms()

Find the atoms marked as R groups in the sketcher structure

Return type

(dict, int)

Returns

dict keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based). The int return value is the largest value of x in the dictionary keys.

getSketcherStructure(quiet_if_empty=False)

Get the structure from the sketcher and set it up for use as a Ligand

Performs the following manipulations:
  • Stores the index of the R1/R2 marker atoms as structure properties

  • Changes R1/R2 to hydrogen atoms

  • Checks to ensure consistent use of Rx in the structure

Parameters

quiet_if_empty (bool) – If True, do not post a warning if the sketcher contains no structure

Return type

schrodinger.structure.Structure or None

Returns

The structure object from the sketcher, or None if an error occured along the way

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
SketcherBox.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
SketcherBox.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
SketcherBox.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
SketcherBox.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
SketcherBox.scroll(self, int, int)
SketcherBox.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
SketcherBox.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
SketcherBox.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
SketcherBox.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
SketcherBox.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
SketcherBox.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
SketcherBox.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
SketcherBox.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
SketcherBox.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
SketcherBox.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
validateRAtomIdentity(rx_atoms, max_x)

Overwrite in a child class to run validation on the values of the R atoms and error code. An error message should be displayed to the user by this method if appropriate

Parameters
  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms

Return type

bool

Returns

True if everything is OK, False if not

validateRAtomStructure(struct, rx_atoms, max_x)

Overwrite in a child class to run validation on the R atoms that requires a schrodinger.structure.Structure object. An error message should be displayed to the user by this method if appropriate.

Parameters
  • struct (schrodinger.structure.Structure) – The structure to use for validating the Ra atoms

  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms

Return type

bool

Returns

True if everything is OK, False if not

visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.ItemRow(master, row_layout, item_type, unset_tip)[source]

Bases: schrodinger.application.matsci.builderwidgets.MinimizeMixin, schrodinger.ui.qt.swidgets.SFrame

A row of control widgets for a ligand

__init__(master, row_layout, item_type, unset_tip)[source]

Create a ItemRow instance

Parameters
  • master (schrodinger.ui.qt.appframework.AppFramework) – The parent panel for this row. Must have the following methods: deleteRow, setWaitCursor, restoreCursor

  • row_layout (QLayout) – The layout this ItemRow should add itself to

  • item_type (str) – A string describing the type of item this row is, such as “ligand” - this will be displayed to the user in labels and tooltips. Use the lowercase form of the word - it will be capitalized when necessary.

  • unset_tip (str) – The tooltip for the label when no structure has been set.

reset()[source]

Reset all widgets

getMolecularFormula()[source]

Compute a molecular formula without the marker atoms

Return type

str

Returns

The Hill-type molecular formula (minus marker atoms)

delete()[source]

Delete this row

setWaitCursor()[source]

Change to a wait cursor - needed for the wait_cursor decorator

restoreCursor()[source]

Change to a wait cursor - needed for the wait_cursor decorator

prepareStructureForMinimization()[source]

Prepare the structure for minimization. The default implementation just changes the marker atoms to H atoms.

postTreatMinimizedStructure(marker_element='Br')[source]

Perform any necessary actions on a just-minimized structure, perhaps undoing some of the prep done by prepareStructureForMinimization. The default changes the marker atoms back to TEMP_ELEMENT atoms.

Parameters

marker_element (str) – The element to change the marker atom to (the atom that marks the attachment point and is discarded when the structure is added to a larger structure)

modifyMinimizer(mizer)[source]

This method allows subclasses to customize the Minimizer in any way they see fit. The structure has already been set for the Minimizer and is a temporary copy of self.structure.

Parameters

mizer (schrodinger.structutils.minimizer.Minimizer) – The Minimizer object that will minimize the structure.

getStructure()[source]

Get the structure that has been requested

removeFFProperties()[source]

Remove any properties set on structure from force field minimization so that those properties don’t propagate to any structure built from this structure.

setStructure()[source]

Set the structure for this row. Including: - Find the marker atoms - optimize ligand structure for best complex binding

fillStatusLabel()[source]

Set the status label using the new structure

addHydrogens()[source]

Add hydrogens to the structure

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addStretch()

Add stretch to the frame layout.

addWidget(widget)

Add widget to the frame layout.

Parameters

widget (QWidget) – Widget to place on the layout

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ItemRow.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
convert2DTo3DAndMinimize()

Minimize the structure, converting from 2D to 3D first if necessary

create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findAttachmentMarkers()

Find the atoms that mark attachment points. The index of each marker atom is stored in self.markers in ascending order of Rx value.

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ItemRow.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ItemRow.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ItemRow.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ItemRow.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
ItemRow.scroll(self, int, int)
ItemRow.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
ItemRow.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ItemRow.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
ItemRow.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
ItemRow.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ItemRow.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
ItemRow.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
ItemRow.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
ItemRow.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
ItemRow.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.StructureLabel(master, layout, unset_tooltip, unset_text='Not set', prefix='', suffix='')[source]

Bases: schrodinger.ui.qt.swidgets.SLabel

A label that gives information about the ligand for a given row and shows the set structure in a tooltip.

__init__(master, layout, unset_tooltip, unset_text='Not set', prefix='', suffix='')[source]

Create a StructureLabel instance

Parameters
  • master (ItemRow) – The ItemRow object this label is for

  • layout (QBoxLayout) – The layout this label should add itself to

  • unset_tooltip (str) – The tooltip to display if no structure has been set.

  • unset_text (str) – The text to display in the label if no structure has been set

  • prefix (str) – The text to put before the molecular formula

  • suffix (str) – The text to put after the molecular formula

unset()[source]

Change the text & tooltip to indicate there is no ligand set

set(struct, prefix=None, suffix=None)[source]

Change the text & tooltip to indicate there is a ligand set

Parameters
  • struct (schrodinger.structure.Structure) – The structure that is set for this row

  • prefix (str) – A string to add before the molecular formala - if not given, the default prefix set in the __init__ method is used.

  • suffix (str) – A string to add after the molecular formala - if not given, the default suffix set in the __init__ method is used.

event(event)[source]

Override event to make the structure tooltip work

Parameters

event (QEvent) – The QEvent object generated by this event

Return type

bool

Returns

Whether the event was recognized

leaveEvent(event)[source]

Removes the structure tooltip if necessary when the mouse leaves the widget.

Parameters

event (QEvent) – The QEvent object generated by this event

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
alignment(self) Qt.Alignment
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
buddy(self) QWidget
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
StructureLabel.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clear(self)
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasScaledContents(self) bool
hasSelectedText(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
indent(self) int
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
StructureLabel.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
lineWidth(self) int
linkActivated

linkActivated(self, str) [signal]

linkHovered

linkHovered(self, str) [signal]

locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
margin(self) int
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
StructureLabel.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
movie(self) QMovie
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
picture(self) QPicture
pixmap(self) QPixmap
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
StructureLabel.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
reset()

Reset the label to its original text

resize(self, QSize)
StructureLabel.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
StructureLabel.scroll(self, int, int)
StructureLabel.scroll(self, int, int, QRect) -> None
selectedText(self) str
selectionStart(self) int
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAlignment(self, Union[Qt.Alignment, Qt.AlignmentFlag])
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
StructureLabel.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setBuddy(self, QWidget)
StructureLabel.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
StructureLabel.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
StructureLabel.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIndent(self, int)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMargin(self, int)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
StructureLabel.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
StructureLabel.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setMovie(self, QMovie)
setNum(self, float)
setNum(self, int) None
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setPicture(self, QPicture)
setPixmap(self, QPixmap)
setProperty(self, str, Any) bool
setScaledContents(self, bool)
StructureLabel.setSelection(self, int, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
StructureLabel.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
StructureLabel.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setText(self, str)
setTextFormat(self, Qt.TextFormat)
setTextInteractionFlags(self, Union[Qt.TextInteractionFlags, Qt.TextInteractionFlag])
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
setWordWrap(self, bool)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
text(self) str
textFormat(self) Qt.TextFormat
textInteractionFlags(self) Qt.TextInteractionFlags
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
StructureLabel.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
wordWrap(self) bool
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.RGroupStructureToolTip(struct)[source]

Bases: schrodinger.ui.qt.structure2d.StructureToolTip

A structure tooltip that displays Rx labels for the Rx atoms

__init__(struct)[source]

Create an RGroupStructureToolTip instance

Parameters

struct (schrodinger.structure.Structure) – The structure to display

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
alignment(self) Qt.Alignment
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
buddy(self) QWidget
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
RGroupStructureToolTip.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clear(self)
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawChmmol(chmmol, atoms=[], bonds=[], color=<PyQt5.QtGui.QColor object>, gen_coord=False)

Makes a 2-D rendering of the chmmol object with optional atoms and bonds highlighting.

Parameters
  • chmmol (ChmMol instance.) – Structure to generate the picture for.

  • atoms (list) – list of atoms that should be highlighted

  • bonds (list) – list of bonds that should be highlighted

  • color (QtGui.QColor) – color that is used to highlight atoms and bonds

  • gen_coord (bool) – if True generate coordinates.

drawFrame(self, QPainter)
drawStructure(structure, StereoType=6, hydrogenTreatment=1, wantProperties=True, wantMMStereoProps=True, readAtomBondProperties=True, allowRadicals=False)

Makes a 2-D rendering of the structure

Parameters
  • structure (schrodinger.structure.Structure class object) – structure to be drawn on the canvas

  • StereoType (canvas2d.ChmMmctAdaptor.StereoType) – Stereochemistry option to use. Available options: # Does not include stereochemistry info: canvas2d.ChmMmctAdaptor.NoStereo # Ignores mmstereo annotations: canvas2d.ChmMmctAdaptor.StereoFromGeometry # Silently ignores stereo information that Canvas doesn’t agree with: canvas2d.ChmMmctAdaptor.StereoFromGeometry_Safe # Ignores 3d geometry: canvas2d.ChmMmctAdaptor.StereoFromAnnotation # Silently ignores stereo information that Canvas doesn’t agree with: canvas2d.ChmMmctAdaptor.StereoFromAnnotation_Safe # Uses mmstereo annotaions with 3D geometry as a backup: canvas2d.ChmMmctAdaptor.StereoFromAnnotationAndGeometry # Silently ignores stereo information that Canvas doesn’t agree with: canvas2d.ChmMmctAdaptor.StereoFromAnnotationAndGeometry_Safe

  • hydrogenTreatment (canvas2d.ChmAtomOption.H) – Hydrogen treatment method. Available options: canvas2d.ChmAtomOption.H_Never canvas2d.ChmAtomOption.H_ExplicitOnly canvas2d.ChmAtomOption.H_Polar canvas2d.ChmAtomOption.H_ExplicitPolar canvas2d.ChmAtomOption.H_Chiral canvas2d.ChmAtomOption.H_ExplicitChiral canvas2d.ChmAtomOption.H_ExplicitPolarAndChiral canvas2d.ChmAtomOption.H_All

  • wantProperties (bool) – Whether properties should be copied.

  • wantMMStereoProps (bool) – Whether to copy mmstereo properties.

  • readAtomBondProperties (bool) – Whether to copy atom and bond-level properties.

  • allowRadicals (bool) – Whether to assume that valence deficiencies represent unpaired electrons.

dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
finish()

Hide ourselves. This slot should be connected to a signal that is emitted when the parent widget receives a leaveEvent, or called directly from the widget’s leaveEvent routine.

Don’t destroy ourselves here even if we are being used in one-time use mode, because bus errors can result if we are created/destroyed in too short a timeframe - as can happen with tooltips.

focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasScaledContents(self) bool
hasSelectedText(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
indent(self) int
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
RGroupStructureToolTip.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
linkActivated

linkActivated(self, str) [signal]

linkHovered

linkHovered(self, str) [signal]

locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
margin(self) int
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
RGroupStructureToolTip.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
movie(self) QMovie
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(event)

Reimplmented the paint event to draw text on top of the image, using the value of self.top_left_text

paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
picture(self) QPicture
pixmap(self) QPixmap
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
protein_present_image = None
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
RGroupStructureToolTip.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
RGroupStructureToolTip.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
RGroupStructureToolTip.scroll(self, int, int)
RGroupStructureToolTip.scroll(self, int, int, QRect) -> None
selectedText(self) str
selectionStart(self) int
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAlignment(self, Union[Qt.Alignment, Qt.AlignmentFlag])
setAnnotators(annotators)

This function allows to reset annotators between renderning 2-D structures.

Parameters

annotators (list) – Each item of the list should be a canvas2d.ChemViewAnnotator object that will be applied to the canvas2d.ChmRender2DModel when generating the image

setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
RGroupStructureToolTip.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setBuddy(self, QWidget)
RGroupStructureToolTip.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
RGroupStructureToolTip.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
RGroupStructureToolTip.setGeometry(self, int, int, int, int) -> None
setGlobalPosition(global_position)

Sets the x and y global position relative to the screen at which to draw the top left corner of the tooltip window.

Parameters

global_position (tuple(int, int)) – global position relative to the screen to draw the upper left corner of the tooltip window. This parameter overrides the offset parameter.

setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIndent(self, int)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMargin(self, int)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
RGroupStructureToolTip.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
RGroupStructureToolTip.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setMovie(self, QMovie)
setNum(self, float)
setNum(self, int) None
setObjectName(self, str)
setOffset(offset)

Sets the x and y offset in pixels of the tooltip from the mouse pointer

Parameters

offset (tuple(int, int)) – x and y pixel offset from the mouse pointer position to draw the upper left corner of the tooltip window

setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setPicture(self, QPicture)
setPixmap(self, QPixmap)
setProperty(self, str, Any) bool
setScaledContents(self, bool)
RGroupStructureToolTip.setSelection(self, int, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
RGroupStructureToolTip.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
RGroupStructureToolTip.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setText(self, str)
setTextFormat(self, Qt.TextFormat)
setTextInteractionFlags(self, Union[Qt.TextInteractionFlags, Qt.TextInteractionFlag])
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
setWordWrap(self, bool)
sharedPainter(self) QPainter
show(structure=None, pic=None, top_left_text=None)

Show the tooltip

Parameters

structure (structure object that canvas2d.ChmMmctAdaptor.create() accepts.) – the structure to draw in the cell. This can be given at instantiation time if the structure will always be the same, or it can be given a show time if the structure will change dynamically.

showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
text(self) str
textFormat(self) Qt.TextFormat
textInteractionFlags(self) Qt.TextInteractionFlags
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
RGroupStructureToolTip.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
wordWrap(self) bool
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.SketchDialog(master, sketcher, title)[source]

Bases: PyQt5.QtWidgets.QDialog

A Dialog window that opens a SketcherBox instance

__init__(master, sketcher, title)[source]

Create a SketchDialog instance

Parameters
useStructure(button)[source]

Prompt the EndGroupRow to use the currently sketched structure, and close the dialog if the structure is acceptable

Accepted = 1
class DialogCode

Bases: int

DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Rejected = 0
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
accept(self)
acceptDrops(self) bool
accepted

accepted(self) [signal]

accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
SketchDialog.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
done(self, int)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
exec(self) int
exec_(self) int
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
finished

finished(self, int) [signal]

focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
SketchDialog.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isSizeGripEnabled(self) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
SketchDialog.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

open(self)
overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
reject(self)
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
SketchDialog.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
SketchDialog.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
result(self) int
saveGeometry(self) QByteArray
SketchDialog.scroll(self, int, int)
SketchDialog.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
SketchDialog.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
SketchDialog.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
SketchDialog.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)
SketchDialog.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
SketchDialog.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumHeight(self, int)
SketchDialog.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModal(self, bool)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setResult(self, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeGripEnabled(self, bool)
SketchDialog.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
SketchDialog.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
SketchDialog.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.TMLigandRowMixin[source]

Bases: object

A mixin class that takes care of minimizing bidentate transition metal complex ligand structures so that they remain planar through the R1-…-R2 bond path.

Should be used with ItemRow classes. Example use:
class LigandRow(TMLigandRowMixin, ItemRow):

findAttachmentMarkers(set_dentation=True)[source]

Find the atoms that mark attachment points and determine the mono/bi-dentation of the ligand. The index of each marker atom is stored in self.markers.

Parameters

set_dentation (bool) – Whether to set the dentation_type property based on the current number of marker atoms of the structure

prepareStructureForMinimization()[source]

Prepare the structure for minimization.

We change any eta-coordination marker to a dummy atom because that marker is not an actual atomic position - we don’t want it influencing the location of other atoms.

For monodentate ligands:

If not eta-coordination, the location of the first marker is important because that determines the ligand-metal bond vector. We minimize this position by placing an “H” at that location.

For bidentate ligands:

If neither marker is eta, we change the second marker to a dummy atom in order to avoid both marker atoms clashing sterically - in the complex there will be only the metal atom there so setting the second marker to a dummy ensures that the metal is in a good bidentate binding pocket.

If one or both markers are eta, we leave any remaining non-eta marker as an H atom to optimize its position.

The location of any eta-marker is updated afterwards based on the position of the minimized eta-coordinating atoms.

addHydrogens()[source]

Add hydrogens to the structure, properly accounting for phantom Rx bonds and incorrect formal charges caused by those bonds.

modifyMinimizer(mizer)[source]

Add torsion constraints to the minimizer to keep the coordination sphere planar and with torsions of 0.

Parameters

mizer (schrodinger.structutils.minimizer.Minimizer) – The Minimizer object that will minimize the structure.

postTreatMinimizedStructure(marker_element='Br')[source]

Undo the modifications to the structure that we made before minimization. This means we add back the second marker and point it at the first marker. The location of the second marker actually doesn’t really matter, but pointed at the first marker is as good a place as any.

relocateEtaMarkers()[source]

Move each eta marker to the centroid of the atoms it marks

class schrodinger.application.matsci.builderwidgets.ItemRowWithTemplates(master, row_layout, item_type, template_selector_class, default_template, stretch=True, unset_tip=None, builtin_dir=None, sketcher=True, sketcher_class=None, name_field=True, none_item=False, single_rx_atom=False)[source]

Bases: schrodinger.application.matsci.builderwidgets.ItemRow

An ItemRow that holds the data for one unit and includes a combo for choosing Template structures

dataChanged
__init__(master, row_layout, item_type, template_selector_class, default_template, stretch=True, unset_tip=None, builtin_dir=None, sketcher=True, sketcher_class=None, name_field=True, none_item=False, single_rx_atom=False)[source]

Create a EndGroupRow instance

Parameters
  • master (schrodinger.ui.qt.appframework.AppFramework) – The parent panel for this row. Must have the following methods: deleteRow, setWaitCursor, restoreCursor

  • row_layout (QLayout) – The layout this EndGroupRow should add itself to

  • item_type (str) – A string describing the type of item this row is, such as “monomer” - this will be displayed to the user in labels and tooltips. Use the lowercase form of the word - it will be capitalized when necessary.

  • template_selector_class (type(TemplateSelector)) – A fully-implemented subclass of TemplateSelector (the class, not an instance)

  • stretch (bool) – Should a layout stretch be added after all widgets have been laid out

  • default_template (str) – The default template to load for this row when created.

  • unset_tip (str) – The tooltip to use when no structure has been set

  • builtin_dir (str) – The path to the directory where built-in templates are stored. By default, it will be the script’s ‘_dir’ directory + the template name

  • sketcher (bool) – Whether to use a button that opens a sketcher window

  • sketcher_class (SketcherBox) – The 2D sketcher class to use in the Sketcher dialog window

  • name_field (bool) – True if a name field should be added, False if not

  • none_item (bool) – Combox has a None item if True

  • single_rx_atom (bool) – If True, there can only be one single rx atom

reset()[source]

Reset all widgets

setSingleRxAtom(single_rx_atom)[source]

Set the single Rx atom mode.

Parameters

single_rx_atom (bool) – If True, there can only be one single rx atom

filterTemplates()[source]

Filter templates based on whether single rx atom is requested.

useCustomTemplate()[source]

Set the row to use the Custom template option

sketchStructure()[source]

Open up a sketcher to allow the user to sketch a new structure

reloadTemplateList(select='')[source]

Reload the template selector with current information. If the current selection is not in the currect list of templates, then fall back to the default.

Parameters

select (str) – The template to select after the list is re-populated. May be the constant RESELECT_CURRENT_TEMPLATE to pick whatever the current template is

getNumMarkers()[source]

Get the number of Rx atoms in this row

Return type

int

Returns

The number of Rx atoms in this row

getAtomsAndWeight()[source]

Count the number of atoms and atomic weight for this row

Return type

(int, float)

Returns

The number of atoms and total molecular weight for the structure of this row - does not include marker atoms

setStructure()[source]

Set the structure for this row.

getStructure()[source]

Get the structure either from the sketcher or from a template file

updateTemplates(templates, select)[source]

Load a new list of templates into the template list

Parameters
  • templates (list) – list of template names

  • select (str) – Attempt to select this template in the combo after loading new names

getName(no_h=False)[source]

Get the name the user has specified for this item

Parameters

no_h (bool) – If True, return an empty string if the name is “H”

Return type

str

Returns

The name for this row

getASLName()[source]

Modify the user’s name to make it acceptable for ASL syntax, which reserves some characters.

Return type

str

Returns

The name for this row modified to pass ASL syntax

hasStructure()[source]

Is a structure set for this row?

Return type

bool

Returns

True if yes, False if no

createSketcher()[source]

Create a new Sketcher for this row

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addHydrogens()

Add hydrogens to the structure

addStretch()

Add stretch to the frame layout.

addWidget(widget)

Add widget to the frame layout.

Parameters

widget (QWidget) – Widget to place on the layout

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ItemRowWithTemplates.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
convert2DTo3DAndMinimize()

Minimize the structure, converting from 2D to 3D first if necessary

create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
delete()

Delete this row

deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
fillStatusLabel()

Set the status label using the new structure

find(PyQt5.sip.voidptr) QWidget
findAttachmentMarkers()

Find the atoms that mark attachment points. The index of each marker atom is stored in self.markers in ascending order of Rx value.

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getMolecularFormula()

Compute a molecular formula without the marker atoms

Return type

str

Returns

The Hill-type molecular formula (minus marker atoms)

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ItemRowWithTemplates.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
modifyMinimizer(mizer)

This method allows subclasses to customize the Minimizer in any way they see fit. The structure has already been set for the Minimizer and is a temporary copy of self.structure.

Parameters

mizer (schrodinger.structutils.minimizer.Minimizer) – The Minimizer object that will minimize the structure.

mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ItemRowWithTemplates.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
postTreatMinimizedStructure(marker_element='Br')

Perform any necessary actions on a just-minimized structure, perhaps undoing some of the prep done by prepareStructureForMinimization. The default changes the marker atoms back to TEMP_ELEMENT atoms.

Parameters

marker_element (str) – The element to change the marker atom to (the atom that marks the attachment point and is discarded when the structure is added to a larger structure)

prepareStructureForMinimization()

Prepare the structure for minimization. The default implementation just changes the marker atoms to H atoms.

previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
removeFFProperties()

Remove any properties set on structure from force field minimization so that those properties don’t propagate to any structure built from this structure.

render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ItemRowWithTemplates.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ItemRowWithTemplates.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreCursor()

Change to a wait cursor - needed for the wait_cursor decorator

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
ItemRowWithTemplates.scroll(self, int, int)
ItemRowWithTemplates.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
ItemRowWithTemplates.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ItemRowWithTemplates.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
ItemRowWithTemplates.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
ItemRowWithTemplates.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ItemRowWithTemplates.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
ItemRowWithTemplates.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
ItemRowWithTemplates.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
ItemRowWithTemplates.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWaitCursor()

Change to a wait cursor - needed for the wait_cursor decorator

setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
ItemRowWithTemplates.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.ComplexLigandRxMixin[source]

Bases: object

validateRAtomIdentity(rx_atoms, max_x)[source]

Run validation on the values of the R atoms. An error message is displayed to the user by this method if appropriate

Parameters
  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

validateRAtomStructure(struct, rx_atoms, max_x)[source]

Run validation on the R atoms that requires a schrodinger.structure.Structure object.

Parameters
  • struct (schrodinger.structure.Structure) – The structure to use for validating the Ra atoms

  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

class schrodinger.application.matsci.builderwidgets.ComplexTemplateSketcher(*args, **kwargs)[source]

Bases: schrodinger.application.matsci.builderwidgets.ComplexLigandRxMixin, schrodinger.application.matsci.builderwidgets.SketcherBox

A 2D sketcher that is decorated with a number of widgets for creating and saving templates. Overrides the parent class mainly for validation of the template structure.

This class is specifically for templates for the Single and Multi complex builders, which use a different directory name for historical reasons

__init__(*args, **kwargs)[source]
moveOldTemplates()[source]

Move any templates from the old location to the new one that is used starting in 2014-3

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addStretch()

Add stretch to the frame layout.

addWidget(widget)

Add widget to the frame layout.

Parameters

widget (QWidget) – Widget to place on the layout

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
buildTemplateList(select='')

Build a list of all templates - built in or user-defined. This list is stored in self.templates and replaces the current list in the Template Combobox.

Parameters

select (str) – The template that should be selected in the Template Combobox when all is said and done.

changeEvent(self, QEvent)
changeMarkerAtomsToTempElement(struct, rx_atoms=None)

Change all the marker atoms in the structure to a specific element

Parameters
  • struct (schrodinger.structure.Structure) – The structure to modify

  • rx_atoms (dict) – A dictionary with keys that are the x value for Rx atoms and values that are lists of atom indexes with that x value. If not supplied, the Rx atoms will be found from structure properties.

childAt(self, QPoint) QWidget
ComplexTemplateSketcher.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
clearSketcher()

Remove the current structure from the sketcher

close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: QObject = None) [signal]

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
drawFrame(self, QPainter)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
filterTemplates()

Filter templates based on whether single rx atom is requested.

Returns

valid templates

Return type

list

find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getDefaultCustomTemplateDir()

Get the default directory for user templates

getRecentTemplatePath()

Get the path to the recent template file

Return type

str

Returns

The path to the recent template file

getRecentTemplatesList()

Get a list of recently used templates.

Return type

list of str

Returns

Items of the list are the names of recently used templates. The list is sorted in order from most to least recently used.

getRxAtoms()

Find the atoms marked as R groups in the sketcher structure

Return type

(dict, int)

Returns

dict keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based). The int return value is the largest value of x in the dictionary keys.

getSketcherStructure(quiet_if_empty=False)

Get the structure from the sketcher and set it up for use as a Ligand

Performs the following manipulations:
  • Stores the index of the R1/R2 marker atoms as structure properties

  • Changes R1/R2 to hydrogen atoms

  • Checks to ensure consistent use of Rx in the structure

Parameters

quiet_if_empty (bool) – If True, do not post a warning if the sketcher contains no structure

Return type

schrodinger.structure.Structure or None

Returns

The structure object from the sketcher, or None if an error occured along the way

getUserTemplateList()

Get the list of user templates

Return type

list

Returns

list of template names in the self.custom_path

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
importWorkspace()

Get the workspace structure and place it in the sketcher

inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ComplexTemplateSketcher.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
loadTemplate(template_index)

Load a template into the sketcher

Parameters

template_index (int) – The index in the templates list of the template to load

locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
manageTemplates()

Open a window to allow the user to manage existing templates

mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ComplexTemplateSketcher.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) Tuple[bool, int]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
readTemplateStructure(name)

Read in a template file based name. The file name read is name + TEMPLATE_EXTENSION.

Parameters

name (str) – The base name of the template file without the extension

Return type

schrodinger.structure.Structure

Returns

The structure that was read in

receivers(self, PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ComplexTemplateSketcher.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
reset()

Reset all widgets

resize(self, QSize)
ComplexTemplateSketcher.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
saveTemplate()

Save the current sketcher structure as a new user-defined template

ComplexTemplateSketcher.scroll(self, int, int)
ComplexTemplateSketcher.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAtomRNumbers(struct, rx_atoms)

Set the Rnumbers based on the structure with Hydrogen atoms and the corresponding atom indexes marked with that Rx value.

Parameters
  • struct (structure.Structure) – a monomer structure

  • rx_atoms (dict) – keys are Rx x values and values are lists of atom indexes marked with that Rx value

setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
ComplexTemplateSketcher.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ComplexTemplateSketcher.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setCustomTemplateDir(path)

The user changed the custom template directory

Parameters

path (str) – The new custom directory path. Use the module constant RESET_TO_DEFAULT_CUSTOM_DIR to reset to the Schrodinger default

setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
ComplexTemplateSketcher.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setFrameRect(self, QRect)
setFrameShadow(self, QFrame.Shadow)
setFrameShape(self, QFrame.Shape)
setFrameStyle(self, int)
setGeometry(self, QRect)
ComplexTemplateSketcher.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ComplexTemplateSketcher.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
ComplexTemplateSketcher.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
ComplexTemplateSketcher.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setSketcherStructure(struct, rm_polymer_prop=True)

Set struct as the structure in the sketcher

Parameters
  • struct (structure.Structure) – the structure to be placed in the 2D sketcher

  • rm_polymer_prop (bool) – remove the s_matsci_polymer_role property for each atom, if True

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
ComplexTemplateSketcher.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
templatesUpdated
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(self, str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
ComplexTemplateSketcher.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updateRecentTemplateFile(name)

Add a template as the most recently used template file.

Parameters

name (str) – The name of the most recently used template - should correspond to the name of the template structure file.

updatesEnabled(self) bool
validateRAtomIdentity(rx_atoms, max_x)

Run validation on the values of the R atoms. An error message is displayed to the user by this method if appropriate

Parameters
  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

validateRAtomStructure(struct, rx_atoms, max_x)

Run validation on the R atoms that requires a schrodinger.structure.Structure object.

Parameters
  • struct (schrodinger.structure.Structure) – The structure to use for validating the Ra atoms

  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowFlags
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowStates
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.matsci.builderwidgets.LigandSketcherStructGetter(sketcher, master)[source]

Bases: schrodinger.application.matsci.builderwidgets.ComplexLigandRxMixin, schrodinger.application.matsci.builderwidgets.TMLigandRowMixin, schrodinger.application.matsci.builderwidgets.MinimizeMixin, schrodinger.application.matsci.builderwidgets.SketcherStructureMixin

Gets a structure from the sketcher, marks the attachment points, checks for valid attachment points and creates a 3D structure.

__init__(sketcher, master)[source]

Create a LigandSketcherStructGetter instance

Parameters
addHydrogens()

Add hydrogens to the structure, properly accounting for phantom Rx bonds and incorrect formal charges caused by those bonds.

changeMarkerAtomsToTempElement(struct, rx_atoms=None)

Change all the marker atoms in the structure to a specific element

Parameters
  • struct (schrodinger.structure.Structure) – The structure to modify

  • rx_atoms (dict) – A dictionary with keys that are the x value for Rx atoms and values that are lists of atom indexes with that x value. If not supplied, the Rx atoms will be found from structure properties.

convert2DTo3DAndMinimize()

Minimize the structure, converting from 2D to 3D first if necessary

findAttachmentMarkers(set_dentation=True)

Find the atoms that mark attachment points and determine the mono/bi-dentation of the ligand. The index of each marker atom is stored in self.markers.

Parameters

set_dentation (bool) – Whether to set the dentation_type property based on the current number of marker atoms of the structure

getRxAtoms()

Find the atoms marked as R groups in the sketcher structure

Return type

(dict, int)

Returns

dict keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based). The int return value is the largest value of x in the dictionary keys.

getSketcherStructure(quiet_if_empty=False)

Get the structure from the sketcher and set it up for use as a Ligand

Performs the following manipulations:
  • Stores the index of the R1/R2 marker atoms as structure properties

  • Changes R1/R2 to hydrogen atoms

  • Checks to ensure consistent use of Rx in the structure

Parameters

quiet_if_empty (bool) – If True, do not post a warning if the sketcher contains no structure

Return type

schrodinger.structure.Structure or None

Returns

The structure object from the sketcher, or None if an error occured along the way

modifyMinimizer(mizer)

Add torsion constraints to the minimizer to keep the coordination sphere planar and with torsions of 0.

Parameters

mizer (schrodinger.structutils.minimizer.Minimizer) – The Minimizer object that will minimize the structure.

postTreatMinimizedStructure(marker_element='Br')

Undo the modifications to the structure that we made before minimization. This means we add back the second marker and point it at the first marker. The location of the second marker actually doesn’t really matter, but pointed at the first marker is as good a place as any.

prepareStructureForMinimization()

Prepare the structure for minimization.

We change any eta-coordination marker to a dummy atom because that marker is not an actual atomic position - we don’t want it influencing the location of other atoms.

For monodentate ligands:

If not eta-coordination, the location of the first marker is important because that determines the ligand-metal bond vector. We minimize this position by placing an “H” at that location.

For bidentate ligands:

If neither marker is eta, we change the second marker to a dummy atom in order to avoid both marker atoms clashing sterically - in the complex there will be only the metal atom there so setting the second marker to a dummy ensures that the metal is in a good bidentate binding pocket.

If one or both markers are eta, we leave any remaining non-eta marker as an H atom to optimize its position.

The location of any eta-marker is updated afterwards based on the position of the minimized eta-coordinating atoms.

relocateEtaMarkers()

Move each eta marker to the centroid of the atoms it marks

validateRAtomIdentity(rx_atoms, max_x)

Run validation on the values of the R atoms. An error message is displayed to the user by this method if appropriate

Parameters
  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

validateRAtomStructure(struct, rx_atoms, max_x)

Run validation on the R atoms that requires a schrodinger.structure.Structure object.

Parameters
  • struct (schrodinger.structure.Structure) – The structure to use for validating the Ra atoms

  • rx_atoms (dict) – keys are the int value of x in Rx, values are lists of atom indexes set to that Rx value (atom indexes are 1-based)

  • max_x (int) – The larget value of x in the keys of rx_atoms. Unused, kept for API compatibility with parent class.

Return type

bool

Returns

True if everything is OK, False if not

getStructure()[source]

Get the structure from the sketcher, validate it, and convert it to 3D

Note

Note that various methods called from here will post warning dialogs using the master widget (passed into the __init__ method) warning method when things go wrong.

Return type

schrodinger.structure.Structure or None

Returns

The 3D structure or None if an error occured.