schrodinger.application.matsci.smartsutilsgui module¶
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class
schrodinger.application.matsci.smartsutilsgui.SMARTSNameValidator¶ Bases:
PyQt5.QtGui.QValidatorEnsures 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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schrodinger.application.matsci.smartsutilsgui.getSMARTSFromWS(maestro, warning, smart_edit, canvas_api=False, fall_back=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
- maestro (