schrodinger.application.matsci.smartsutilsgui module¶
GUI elements for working with SMARTS patterns
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.matsci.smartsutilsgui.
SMARTSNameValidator
¶ Bases:
PyQt5.QtGui.QValidator
Ensures that the line edit contains only valid SMARTS name characters
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validate
(value, position)¶ See PyQt documentation for arguments and return values
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Acceptable
= 2¶
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Intermediate
= 1¶
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Invalid
= 0¶
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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blockSignals
(self, bool) → bool¶
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changed
¶ changed(self) [signal]
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childEvent
(self, QChildEvent)¶
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children
(self) → List[QObject]¶
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connectNotify
(self, QMetaMethod)¶
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customEvent
(self, QEvent)¶
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deleteLater
(self)¶
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destroyed
¶ destroyed(self, object: QObject = None) [signal]
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disconnect
(self)¶
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disconnectNotify
(self, QMetaMethod)¶
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dumpObjectInfo
(self)¶
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dumpObjectTree
(self)¶
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dynamicPropertyNames
(self) → List[QByteArray]¶
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event
(self, QEvent) → bool¶
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eventFilter
(self, QObject, QEvent) → bool¶
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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
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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]
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fixup
(self, str) → str¶
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inherits
(self, str) → bool¶
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installEventFilter
(self, QObject)¶
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isSignalConnected
(self, QMetaMethod) → bool¶
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isWidgetType
(self) → bool¶
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isWindowType
(self) → bool¶
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killTimer
(self, int)¶
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locale
(self) → QLocale¶
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metaObject
(self) → QMetaObject¶
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moveToThread
(self, QThread)¶
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objectName
(self) → str¶
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objectNameChanged
¶ objectNameChanged(self, str) [signal]
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parent
(self) → QObject¶
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property
(self, str) → Any¶
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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.
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receivers
(self, PYQT_SIGNAL) → int¶
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removeEventFilter
(self, QObject)¶
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sender
(self) → QObject¶
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senderSignalIndex
(self) → int¶
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setLocale
(self, QLocale)¶
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setObjectName
(self, str)¶
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setParent
(self, QObject)¶
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setProperty
(self, str, Any) → bool¶
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signalsBlocked
(self) → bool¶
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startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
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staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
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thread
(self) → QThread¶
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timerEvent
(self, QTimerEvent)¶
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tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
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schrodinger.application.matsci.smartsutilsgui.
getSMARTSFromWS
(maestro, warning, smart_edit, canvas_api=False, fall_back=False, check_connectivity=True, allow_intermolecular=False)¶ Get the SMARTS pattern for the selected atoms in the workspace and insert it into the SMARTS entry
Parameters: - maestro (
schrodinger.maestro.maestro
) – maestro provides structure and selected atom index - warning (function) – prints warning message
- smart_edit (
schrodinger.ui.qt.swidgets.SMARTSEdit
) – setText() sets the name of the smart pattern in GUI - canvas_api (bool) – whether to use analyze.generate_smarts or analyze.generate_smarts_canvas
- fall_back (bool) – whether to fall back on using analyze.generate_smarts if analyze.generate_smarts_canvas fails, used only if canvas_api is True
- check_connectivity (bool) – If True, check for whether the atoms given are connected and raise a ValueError if they are not. SMARTS generation will give bogus results for unconnected atoms.
- allow_intermolecular (bool) – if check_connectivity is False this controls whether matches must be intramolecular or allowed to be intermolecular
- maestro (