schrodinger.application.matsci.rdpattern_gui module

GUI elements to generate and evaluate Smiles/SMARTS pattern for both CG and all atomic structure using RDKIT

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.rdpattern_gui.GuiPattern(struct, *, implicitH=False, is_cg=None, sanitize=True, include_stereo=True, fall_back=False)

Bases: schrodinger.application.matsci.rdpattern.Pattern, schrodinger.ui.qt.widgetmixins.basicmixins.MessageBoxMixin

This class describes a pattern that can be used by graphical user interface.

evaluateSmarts(smarts, **kwargs)

Overwrite parent class to reload rdmol to obey stereochemistry in case smarts has stereo and current rdmol does not.

class schrodinger.application.matsci.rdpattern_gui.SMARTSFrame(parent=None, layout=None, tag=None, empty_ok=True, label='', indicator=True, indicator_state=1, indicator_tips=True, method=SMARTS_METHOD.canvas, manage=True, show_clear=False, **kwargs)

Bases: schrodinger.ui.qt.swidgets.SFrame, schrodinger.ui.qt.widgetmixins.basicmixins.MessageBoxMixin

A composite widget class that contains the RDPatternSMARTSEdit, ‘Use Workspace Selection’ button and SavedSMARTSManager toolbutton

BUTTON_TEXT = 'Use Workspace Selection'
__init__(parent=None, layout=None, tag=None, empty_ok=True, label='', indicator=True, indicator_state=1, indicator_tips=True, method=SMARTS_METHOD.canvas, manage=True, show_clear=False, **kwargs)
Parameters

  • parent (QWidget) – Parent widget

  • layout (QLayout) – If supplied, this widget will be added to the layout

  • tag (str) – A string that defines the edit for use in warning messages. ex. “No valid SMARTS pattern for ‘tag’”. If not supplied, a generic message will be used.

  • empty_ok (bool) – Whether an empty edit is considered VALID or INTERMEDIATE

  • label (str) – The label preceeding the QLineEdit

  • indicator (bool) – True if a valid/invalid indicator should be appended

  • indicator_state (int) – The default state of the indicator (INDICATOR_VALID, INDICATOR_INVALID or INDICATOR_INTERMEDIATE)

  • indicator_tips (bool) – Whether to show the tooltips for the different states of the indicator

  • method (msconst.SMARTS_METHOD) – Method to use to generate SMARTS. Default is msconst.SMARTS_METHOD.canvas.

  • manage (bool) – Whether to add the SavedItemsManager toolbutton

  • show_clear (bool) – Whether to show a clear button in the line edit

isValid()

Return True if valid, False otherwise.

Returns

True if valid

Return type

bool

reset()

Reset the SMARTS edit widget

class schrodinger.application.matsci.rdpattern_gui.RDPatternSMARTSEdit(*args, method=SMARTS_METHOD.rdkit, **kwargs)

Bases: schrodinger.ui.qt.swidgets.SMARTSEdit

__init__(*args, method=SMARTS_METHOD.rdkit, **kwargs)

Override parent method to get the method as kwarg and set canvas_api, rdkit_api bool value accordingly.

Parameters

method (msconst.SMARTS_METHOD) – Method to use to generate SMARTS