schrodinger.application.livedesign.ld_export module

Classes used for LiveDesign export GUIs.

Copyright Schrödinger, LLC. All rights reserved.

class schrodinger.application.livedesign.ld_export.CompoundSource

Bases: str, enum.Enum

Enumerate the different compound source options.

PRI = 'pri'
NON_PRI = 'non_pri'
class schrodinger.application.livedesign.ld_export.AbstractExportSetupPanel(*args, **kwargs)

Bases: schrodinger.ui.qt.appframework2.wizards.BaseWizardPanel

A panel to process selected entries from Maestro or from file. Subclasses must define TITLE_BASE and override _getEntryTypes().

Variables:TITLE_BASE (str) – the primary title for this panel window; the full title will include this string as well as the host URL
ui_module = <module 'schrodinger.application.livedesign.export_setup_ui' from '/scr/buildbot/savedbuilds/2019-1/NB/build-139/internal/lib/python3.6/site-packages/schrodinger/application/livedesign/export_setup_ui.py'>
TITLE_BASE = ''
initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

initSetDefaults()

Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

initLayOut()

Create a vertical layout for the widget (widget_layout) and populate it with two vertical sub-layouts: main_layout and bottom_layout.

If the user has specified the ui data member, insert the resultant ui_widget into main_layout.

If the widget already has a layout defined, this method will produce a warning (but not a traceback). main_layout and bottom_layout will be inserted into the existing widget layout, which will not be the same as widget_layout. It is therefore recommended that this mixin is used only with widgets that do not already have a layout.

Suggested subclass use: create, initialize, and populate layouts.

initFinalize()

Suggested subclass use: perform any remaining initialization.

definePanelSettings()

See parent class for method documentation.

populateEntryTypes()

Populates entry types for the “Entry type” combobox.

onEntryTypeChanged()

Function called when entry type is changed.

currentDataType()

Returns the current entry data type.

Returns:Entry data type.
Return type:maestro_data_types.BaseMaestroData
getReceptorLigandMap()
Returns:a receptor-ligand map containing all structures specified for export to LiveDesign
Return type:data_classes.ReceptorLigandMap
onDataChanged()

Called when input data source is changed.

processNext()

Called when “Next” is pressed.

loadLDClient()

Loads the LDClient and models from the separate login panel.

run(prev_panel_state=None)

See parent class BaseWizardPanel for method documentation.

Resets the panel to default state before running.

class BtnPos

Bases: enum.IntEnum

An enumeration.

Left = 0
Middle = 1
Right = 2
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

__init__

Initialize self. See help(type(self)) for accurate signature.

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

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

__init__

Initialize self. See help(type(self)) for accurate signature.

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__

Initialize self. See help(type(self)) for accurate signature.

SHOW_AS_WINDOW = False
class StdBtn

Bases: enum.IntEnum

An enumeration.

Cancel = 1
Help = 3
Ok = 0
Reset = 2
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

acceptDrops(self) → bool
accepted
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, object)
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
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

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
close(self) → bool
closeEvent(event)

Ensures proper handling of OK, Cancel, and [X] button clicks

colorCount(self) → int
connectNotify(self, QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
create(self, window: 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)
debug()
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(text, title='Error')

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(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
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
forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters:key – the key for the response to forget
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getAliasedSettings()
getAliasedValue(alias)
getContentsMargins(self) → Tuple[int, int, int, int]
getObjValue(obj)
getPanelState()

Gets the current state of the panel in the form of a serializable dict. The state consists of the settings specified in definePanelSettings() as well as the automatically harvested settings.

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])

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(text, title='Info', save_response_key=None)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

inherits(self, str) → bool
initPainter(self, QPainter)
initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets.

inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
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)
loadPanelState(filename=None)

Load the panel state from a JSON file

Parameters:filename (str) – the JSON filename. Defaults to “panelstate.json”
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
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)

move(self, int, int)

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]

onBackClicked()
onCancelClicked()
onNextClicked()
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
processBack()

Override this method to perform necessary actions when going back

processPrevPanel(state)

Override this method to receive the settings from the previous panel and processes them appropriately.

Parameters:state (settings.PanelState) – the state from the previous panel
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(text, title='Question', save_response_key=None, yes_text='OK', no_text=None, add_cancel_btn=True, more_btns_list=None, default_btn_txt=<object object>)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

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.DrawWindowBackground|QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters:results (validation.ValidationResults) – Set of validation results generated by validate
Returns:if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.
resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters:
  • silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.
  • validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.
  • stop_on_fail (bool) – stop validation when first failure is encountered
Returns:

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type:

ValidationResults or bool

saveGeometry(self) → QByteArray
savePersistentOptions()

Store all persistent options to the preferences.

scroll(self, int, int)

scroll(self, int, int, QRect)

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)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

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)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjValue(obj, value)
setObjectName(self, str)
setPalette(self, QPalette)
setPanelState(state)

Resets the panel and then sets the panel to the specified state

Parameters:state (PanelState) – the panel state to set. This object should originate from a call to getPanelState()
setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

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)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(set_visible)
setWhatsThis(self, str)
setWidgetLayout()

Set the widget layout

setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(flags=None)
setWindowFlagsForRun()
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()

Override the show method to clear and previous value of self.accepted

showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMessageBox(text, title, save_response_key=None, icon=None)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

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) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
warning(text, title='Warning', save_response_key=None)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → 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
writePanelState(filename=None)

Write the panel state to a JSON file

Parameters:filename (str) – the JSON filename. Defaults to “panelstate.json”
x(self) → int
y(self) → int
class schrodinger.application.livedesign.ld_export.ExportThreadRunner(*args, **kwargs)

Bases: schrodinger.application.livedesign.ld_base_classes.ImportExportThreadRunner

Perform the actual export in a thread to not block Maestro.

Variables:upload_status (UploadStatus) – data object for keeping track of the status of multiple uploads
process_type = 'export'
missingFieldsDetected
__init__(*args, **kwargs)
Parameters:func (callable) – the callable that will be run as the main task. Overrides self.runMain(). If self.runMain() is not defined, a func must be provided.
checkFields(**kwargs)
preValidate()

Present the summary panel to the user for a final overview.

Returns:whether to abort or continue on to validation
Return type:bool
runMain(task)

See tasks.BaseFunctionRunner for documentation.

postProcess(task)

Method that will be run when a task completes. If successful, See tasks.AbstractTaskRunner for full documentation.

live_report_id

Return the live report ID being used for this export session. If one is not yet defined, create a new live report, then save and return that ID.

Returns:the live report ID used for this export session
Return type:int
project_id

Return the project ID being used for this export session. If one is not yet defined, determine it based on the project name, then save and return that ID.

Returns:the project ID used for this export session
Return type:int
exportToLD(task_name, project_name, lr_name, lr_id, prop_dicts, export_global, export_batch, compound_source)

Export the supplied data to LiveDesign.

Parameters:
  • task_name (str) – the name of the upload task
  • project_name (str) – the name of the LiveDesign project
  • lr_name (str) – the name of the live report
  • lr_id (int) – the ID of the live report
  • prop_dicts (dict(str, str)) – property arguments that specify which structure properties should be converted into LiveDesign columns
  • export_global (bool) – whether the exported data should be available globally
  • export_batch (export_controller.ExportBatch) – object that contains remaining information necessary for this upload
  • compound_source (str or None) – the compound source argument required for certain LD versions
updateCorporateIDs(export_batch)

Retrieve the corporate IDs of the already-uploaded companion structures, then update these values in the 3D data file (.prjzip) and its mapping file (.tsv).

Parameters:export_batch (export_controller.ExportBatch) – object that contains information for the alternate ligand 3D upload
getCorporateIDMap(smarts_map, project_id)

Find corporate IDs for LiveDesign compounds identified by their SMARTS representation. :param smarts_map: dictionary mapping “dummy” corporate IDs assigned to

alternate ligands to SMARTS string for their companion structures
Parameters:project_id (int) – the LiveDesign project ID
Returns:a dictionary mapping each alternate ligand “dummy” corporate ID to the real corporate ID of their companion structures
Return type:dict(str, str)
upload_has_failed
Returns:whether the upload has failed in some way
Return type:bool
reportStatus(task_name)

Return status of the current task and produce status message for user.

Parameters:task_name (str) – name of the task
Returns:task status (a class variable of tasks.Status)
Return type:str
addTask(task)

Add a new task to be tracked. This should be called whenever a task is started.

Parameters:task (AbstractTaskWrapper) – the task
blockSignals(self, bool) → bool
childEvent(self, QChildEvent)
children(self) → object
connectNotify(self, QMetaMethod)
customEvent(self, QEvent)
defaultSettings()

Override this method to define default values for any settings. This dictionary of default settings will be used to reset the parent.

deleteLater(self)
destroyed

destroyed(self, QObject = None) [signal]

disconnect(self)
disconnectNotify(self, QMetaMethod)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
error(text, caption='Error')
errorHandler()

A context manager for handling errors - catches a few specific error types, creating an error message as a function of the error type and calling. Reraises HandledError(error_msg) if any errors are caught.

Raise:HandledError if any errors are caught.
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
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]

findTask(name)
info(text, caption='Info')
inherits(self, str) → bool
installEventFilter(self, QObject)
isRunning()
isSignalConnected(self, QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
killTimer(self, int)
metaObject(self) → QMetaObject
moveToThread(self, QThread)
nameChanged
names()
nextName(name_list=None)

Returns the name that will be assigned to the next task that gets run. There is no currentName(), as multiple tasks might be running concurrently. To get the name of an existing task, use task.getName().

If a custom name has been set, that will be used as the next name. Otherwise, the base name will be used to generate a new unique name.

This method can be overridden to alter the task naming behavior.

Parameters:name_list (list of basestring) – Optional list of names to uniquify against. If not given, the name will be compared against the stored self.names()
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

parent(self) → QObject
postStart(task)

Override this to include any logic that should be run immediately after a task is started. This will only be run after a task actually starts.

The started task is passed in as a parameter to allow interaction with the task instance. Note that there is no guarantee that the task is still running when this method is called.

Parameters:task (AbstractTaskWrapper) – the task that was just started
property(self, str) → Any
pullSettings()

This method calls the settings callback, which should return the user’s input for this job, such as input files, options, etc. For GUI panels, this is how the panel state is applied to the job runner.

pushSettings(settings=None)

Pushes a settings dictionary via the settings callback. Doing this will alter the state of the parent object (generally the panel). This function can be used to reset the panel or load saved presets.

If a settings dictionary is not passed in, the current job settings will be used.

Parameters:settings (dict) – a settings dictionary to push to the parent object
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(text, caption='Question')
receivers(self, PYQT_SIGNAL) → int
removeEventFilter(self, QObject)
reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

Parameters:results (ValidationResults) – Set of results generated by validate()
reset()

Resets the parent object using the default settings defined by the task runner.

resetAll()
resetAllRequested
runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters:
  • silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.
  • validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.
  • stop_on_fail (bool) – stop validation when first failure is encountered
Returns:

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type:

ValidationResults or bool

sender(self) → QObject
senderSignalIndex(self) → int
setCallbacks(messaging_callback=None, settings_callback=None)
setCustomName(name)

Sets a custom name for the next task to be run.

Parameters:name (str) – the custom name. Pass in an empty string to return to standard naming.
setErrorStatus(curr_name, error_msg)

Update self.status and self.error with the proper error messages. :param curr_name: the name of the task that is reporting the error :param error_msg: the error message

setObjectName(self, str)
setParent(self, QObject)
setProperty(self, str, Any) → bool
setRunnerOptions()

Optional override to set options for the runner. Not overriding this at all results in using all default values.

self.allow custom_name - whether name is user-editable. Default: False

self.allow_concurrent - whether another task can be started while one is still running. Default: True

self.history_length - how many past jobs to keep track of. Default: 5

self.base_name - the base for task names. The base name gets modified to generate unique task names. Ex. MyTask_3. Default: “task”

self.runner_name - a name to describe the type of task. Equivalent to program_name for jobs. Default: ‘task’

settings()
showMessage(message_type, text, options=None)

Communicates with the parent object via the messaging_callback. This method generally doesn’t need to be called; call error, warning, question, or info instead.

Parameters:
  • message_type (int) – the type of message to send
  • text (str) – the main text of the message
  • options (dict) – a dictionary of other options to be processed by the messaging_callback.
signalsBlocked(self) → bool
start()

Starts the task. This includes the preliminary work of calling preValidate() and running validation before attempting to actually start the task itself.

The actual starting of the task should be handled in the _start method in the derived classes and will vary depening on the type of runner.

startFailed
startRequested
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
stateChanged
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
status(text, timeout=3000, color=None)

Request a status message to be displayed by the runner’s parent.

Parameters:
  • text (str) – the text to display
  • timeout (int) – duration in ms to display the status. A timeout of 0 results in a permanent message.
  • color (QtGui.QColor) – color of the status message.
taskEnded
taskStarted
tasks()
thread(self) → QThread
timerEvent(self, QTimerEvent)
tr(self, str, disambiguation: str = None, n: int = -1) → str
updateStatusText()

Override this to update the status, for example, when settings have changed or the current task runner is switched.

use_event_loop = True
warning(text, caption='Warning')
class schrodinger.application.livedesign.ld_export.ExportMap(map_name, map_file_path, host=None, project=None, export_rows=None)

Bases: object

A wrapper for holding fields required for repopulating the export table.

Variables:EXPORT_ROW_CLASS (panel_components.ExportRow) – class to use for the export table row objects
EXPORT_ROW_CLASS

alias of schrodinger.application.livedesign.panel_components.ExportRow

__init__(map_name, map_file_path, host=None, project=None, export_rows=None)
Parameters:
  • map_name (str) – name of map
  • map_file_path (str) – file path to map
  • host (str or None) – LD server - used to confirm the same conditions exist for a successful application of the map.
  • project (str or None) – LD project - used to confirm the same conditions exist for a successful application of the map.
  • export_rows ([panel_components.ExportRow] or None) – rows of the export table
writeMapToFile()

Write the mapping as json to file with name ‘self.map_name’.

readMapFile()

Read mappings file and set up

class schrodinger.application.livedesign.ld_export.ExportMapManager(host, proj_id)

Bases: object

Interface to manage Export Map files.

Variables:EXPORT_MAP_CLASS (ExportMap) – the class to use for mapping export rows
EXPORT_MAP_CLASS

alias of ExportMap

MAESTRO_EXPORT_MAP_DIR_PATH = '/home/buildbot/.schrodinger/maestro_export_mappings'
__init__(host, proj_id)

Creates the custom dir to store mappings, if it doesn’t already exist.

Parameters:
  • host (str) – LD server being used to export to.
  • proj_id (str) – LD project to export to.
saveNewMapping(map_name, export_rows)

Save the given mapping to disk under given map_name.

Parameters:
  • map_name (str) – name to save the new map under
  • export_rows ([panel_components.ExportRow]) – of the export table used to generate the map
openMapping(map_file)

Open and read the mapping from the map_file

Parameters:map_file (str) – Path to a map file
Returns:mapping of rows of the export table
Return type:[panel_components.ExportRow]
deleteMapping(map_name)

Delete the mapping under giving map_name from disk.

Parameters:map_name (str) – name of map to delete
getAvailableMappings()

Return a list of mappings available for use.

Returns:list of available mappings
Return type:list of str
getMapFilePath(map_name)

Given the map name, generate the file path.

Parameters:map_name (str) – name of map to generate file path for
Returns:file path to map on disk
Return type:str
class schrodinger.application.livedesign.ld_export.MatchCompoundsType

Bases: str, enum.Enum

Enumerate the different match compounds by options.

STRUCTURE = 'Structure'
CORPORATE_ID = 'Corporate ID'
class schrodinger.application.livedesign.ld_export.AbstractExportPanel(*args, **kwargs)

Bases: schrodinger.application.livedesign.ld_base_classes.ImportExportBasePanel

Abstract panel class for specifying how to export the data to LD.

Derived classes should define the following class variables: :cvar HELP_TOPIC: help topic string :vartype HELP_TOPIC: str

Variables:
HELP_TOPIC = ''
TITLE_BASE = ''
SELECT_TEXT = ''
EXPORT_TEXT = ''
THREAD_RUNNER_CLASS

alias of ExportThreadRunner

MAP_SELECT_TEXT = 'Select Map...'
MAP_ERROR_MSG = 'Error: The selected mapping could not be successfully applied. One or more data rows in the export table may be incorrect.'
MAP_EXISTS_MSG = 'The following map name already exists: {0}\nPlease enter a new name.'
INVALID_MAP_NAME_MSG = 'Please enter a valid name for saving a new map.'
TABLE_VIEW_CLASS

alias of schrodinger.application.livedesign.panel_components.ExportTableView

TABLE_MODEL_CLASS = None
EXPORT_MAP_MANAGER_CLASS

alias of ExportMapManager

initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets.

initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

onMissingFields(missing_fields)

If any required fields are missing when a user is trying to export sets table model to highlight the missing fields. Emits a signal to trigger an update of the missing fields background color.

initSetDefaults()

Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

setLiveReportDefaults()

See superclass for docs

initLayOut()

See parent class for method documentation.

definePanelSettings()

See parent class for method documentation.

processPrevPanel(state)

See parent class for method documentation.

onLDDataSelectChanged()

Called when LD data selection is changed.

addNewLiveReport(name)

Add a new Live Report to the current project.

Parameters:name (str) – the new generated live report name.
onLiveReportSelected(lr_id)

Slot invoked when a Live Report is chosen from the combobox.

Parameters:lr_id (str) – id of current live report chosen in tree view.
onShowColumns()

Slot invoked when ‘Show More’ or ‘Show Less’ button is clicked.

getExportGlobal()

Returns whether to export globally.

setExportGlobal(exp_global)

Sets whether to export globally

Parameters:exp_global (bool) – Export globally
getLRName()

Returns the name of a new live report.

setLRName(lr_name)

Sets the name of the new live report.

updateExportableData()

Update the selection and state of the items that can be exported from this panel to LiveDesign.

getExportableData()

Abstract method that should return a set of data that it is possible for the user to export to LiveDesign.

Returns:a list of exportable data
Return type:list[data_classes.LDData]
updateEnabledExportableData()

Enable or disable exportable data items.

The default implementation checks whether Maestro is available and, if not, disables Maestro-dependent items. Subclasses can override this method to add additional functionality.

getExportData()
Returns:a list of data items scheduled for export
Return type:list(data_classes.ExportData)
setExportData(export_data)
setupMappingWidgets()

Setup mapping widget connections and state. The widgets are initially hidden and disabled. Once a LD Project and LR are chosen, the widgets are enabled.

enableMappingWidgets(state=True)

Helper function to enable / disable all mapping widgets.

Parameters:state (bool) – whether to enable the widget
saveExportMap()

Save the current export table’s state as a “map”.

openSelectedExportMap()

Slot connected to Open map button. Open the currently selected map and use the mappings to populate the export table. This method resets the property selection tree along with the export table.

openExportMap(map_file)

Open the map_file and use the mappings to populate the export table. This method resets the property selection tree along with the export table. This function is used in KNIME to restore the Properties table contents from a map.json file

Parameters:map_file (str) – Path to a json map file
deleteExportMap()

Delete the currently selected “map”.

resetMapComboBox()

Reset the mappings combo box to include the placeholder text and the available mappings.

updateWidgets()

Hide certain widgets depending on LD server or running outside of maestro.

setupMatchCompoundsWidgets()

Setup the match compounds by options’ widget and connections.

onMatchCompoundByOptionChanged()

Slot for registering option changes in match existing compounds by combobox.

setVisiblePropertySelector(visible=True)
Parameters:visible (bool) – Show or hide the property selector widgets.
selectProperty()

Select the structure property to act as the Corporate ID column when exporting to LD.

resetSelectedPropertyLabel()

Reset the selected property label to undefined.

setSelectedPropertyLabel(prop_name, text_color='green')

Set the given property name and color the text appropriately.

Parameters:
  • prop_name (str) – the selected property user name.
  • text_color (str) – QSS supported color values.
getPropertyList()

Get all structure properties from the structures to export.

Returns:all structure property data names.
Return type:List of str
class BtnPos

Bases: enum.IntEnum

An enumeration.

Left = 0
Middle = 1
Right = 2
DrawChildren = 2
DrawWindowBackground = 1
IGNORED_LR_TYPES = [<LiveReportType.DEVICE: 'device'>]
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

__init__

Initialize self. See help(type(self)) for accurate signature.

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

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

__init__

Initialize self. See help(type(self)) for accurate signature.

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__

Initialize self. See help(type(self)) for accurate signature.

SHOW_AS_WINDOW = False
class StdBtn

Bases: enum.IntEnum

An enumeration.

Cancel = 1
Help = 3
Ok = 0
Reset = 2
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

acceptDrops(self) → bool
accepted
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, object)
adjustSize(self)
allow_add_live_reports = True
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
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

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearLR()

Meant to be called when switching between LD Input combo box options. Resets data entered into the panel so that the source of the LiveReport will be unambiguous.

clearMask(self)
close(self) → bool
closeEvent(event)

After the panel is closed, forget that the current live report URL has been used before. This allows the URL to be re-evaluated when the panel is opened again.

colorCount(self) → int
connectNotify(self, QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
create(self, window: 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)
debug()
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(text, title='Error')

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

errorRaised
evaluateURL()

Parse the URL in the URL line edit and extract information about the specified Live Report. If it is valid, return the project ID and the LR ID. Otherwise, return (None, None) and create a helpful popup.

Returns:a tuple containing the project ID and Live Report ID, or else (None, None)
Return type:(int, int) or (None, None)
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(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
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
forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters:key – the key for the response to forget
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getAliasedSettings()
getAliasedValue(alias)
getContentsMargins(self) → Tuple[int, int, int, int]
getLDInputType()

Return how the user has selected to input their live report selection, whether by selecting a project or entering a URL.

Returns:an enum corresponding to the selected input type
Return type:LDInputType
getObjValue(obj)
getPanelState()

Gets the current state of the panel in the form of a serializable dict. The state consists of the settings specified in definePanelSettings() as well as the automatically harvested settings.

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)
getUserURL()

Return the text entered into the URL line edit, stripped of whitespace.

Returns:the text in the text box, without bordering whitespace
Return type:str
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])

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(text, title='Info', save_response_key=None)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

infoUpdated
inherits(self, str) → bool
initFinalize()

Suggested subclass use: perform any remaining initialization.

initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
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)
loadLiveReports()

Fetch the project’s live reports and load them into the combo box. Note that template and Device LRs are filtered out.

loadPanelState(filename=None)

Load the panel state from a JSON file

Parameters:filename (str) – the JSON filename. Defaults to “panelstate.json”
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
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)

move(self, int, int)

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]

onBackClicked()
onCancelClicked()
onLRSortMethodChanged(sort_value)

Store the selected sort method in response to the user selecting a new LiveReport sort method.

Parameters:sort_value – an enum value associated with a sort method
onNextClicked()
onNoProjectSelected()

Slot invoked when no project is selected in the combobox.

onProjectSelected(proj_name, proj_id)

Slot invoked when a project is chosen from combobox.

Parameters:
  • proj_name (str) – the selected project name
  • proj_id (int) – the selected project id
onURLEntered()

Parse data from the URL line edit and import the specified Live Report column names.

Meant to be called automatically when the user finishes editing in the URL line edit.

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
processBack()

Override this method to perform necessary actions when going back

processNext()

Override this method to perform necessary actions when going to next A return value of False will stay in the current panel, any other value will continue to the next.

processSettings(settings=None, runner=None)

See parent class for method documentation.

processTaskMessage(message_type, text, options=None, runner=None)

This method is used as a callback to the task runner, and emits signals to interact with the main GUI. Signals are used here, instead of directly interacting with the GUI, which causes threading and parenting issues.

Parameters:
  • message_type (int) – the type of message being sent
  • text (str) – the main text to show the user
  • options (dict) – extra options
  • runner (tasks.ThreadRunner) – Task runner.
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(text, title='Question', save_response_key=None, yes_text='OK', no_text=None, add_cancel_btn=True, more_btns_list=None, default_btn_txt=<object object>)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

questionRaised
raise_(self)
receivers(self, PYQT_SIGNAL) → int
rect(self) → QRect
reject()

See parent class for more info. Resets the custom LiveReport combo box as the SettingsPanelMixin will not know how to set the default option.

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.DrawWindowBackground|QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters:results (validation.ValidationResults) – Set of validation results generated by validate
Returns:if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.
resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
run(prev_panel_state=None)

Runs the panel. If the panel is being invoked by clicking “Next” on the previous panel, pass in the previous panel’s state so it can be processed.

Parameters:prev_panel_state (settings.PanelState or None) – the previous panel’s state
runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters:
  • silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.
  • validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.
  • stop_on_fail (bool) – stop validation when first failure is encountered
Returns:

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type:

ValidationResults or bool

saveGeometry(self) → QByteArray
savePersistentOptions()

Store all persistent options to the preferences.

scroll(self, int, int)

scroll(self, int, int, QRect)

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)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

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)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjValue(obj, value)
setObjectName(self, str)
setPalette(self, QPalette)
setPanelState(state)

Resets the panel and then sets the panel to the specified state

Parameters:state (PanelState) – the panel state to set. This object should originate from a call to getPanelState()
setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

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)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(set_visible)
setWhatsThis(self, str)
setWidgetLayout()

Set the widget layout

setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(flags=None)
setWindowFlagsForRun()
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)
setupStatusBar()

Set up the status bar with the help topic and product for the help icon. A separate parent for the status bar is created so the help dialog is opened correctly.

Note: The help topic is set here so an auto help dialog button isn’t added next to the ‘Back’ button.

setupTaskMessagingSignals()

Connect the signals for showing QMessageBoxes to the user or updating the status bar message from processTaskMessage().

setupTaskWidget()

Set up the task widget and thread runner.

sharedPainter(self) → QPainter
show()

Override the show method to clear and previous value of self.accepted

showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMessageBox(text, title, save_response_key=None, icon=None)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

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>
statusChanged
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
ui_module = None
underMouse(self) → bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
warning(text, title='Warning', save_response_key=None)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

warningRaised
whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → 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
writePanelState(filename=None)

Write the panel state to a JSON file

Parameters:filename (str) – the JSON filename. Defaults to “panelstate.json”
x(self) → int
y(self) → int
exception schrodinger.application.livedesign.ld_export.ExportMapTypeError

Bases: TypeError

The map’s type (specified by its host and project values) is inconsistent with the currently selected host and project, and therefore is of a different type.

__init__

Initialize self. See help(type(self)) for accurate signature.

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

class schrodinger.application.livedesign.ld_export.UploadStatus

Bases: object

Data class for compiling data about LiveDesign uploads.

__init__()
Variables:
  • num_success (int) – number of compounds successfully uploaded
  • num_failure (int) – number of compounds that failed to upload
  • live_report_url (str) – the URL of the target live report for this upload
  • result_urls (set(str)) – the URL of each upload task result
update(response, result_url)

Add data from a completed LiveDesign upload task.

This class is only meant to track upload data associated with a single live report; it will raise an exception if it is updated with data from multiple live reports.

Raise:

AssertionError

Parameters:
  • response (dict) – a server response dictionary associated with a completed LiveDesign upload task
  • result_url (str) – the URL of the upload task result
schrodinger.application.livedesign.ld_export.create_live_report(ld_client, ld_models, proj_name, title)

Create a new live report.

Parameters:
  • ld_client – the LiveDesign client module
  • ld_models – the livedesign models module
  • proj_name (str) – the name of the project to which the live report should be added
  • title (str) – the desired live report title