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.