Source code for schrodinger.application.matsci.rdpattern_gui

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

Copyright Schrodinger, LLC. All rights reserved.
"""

from schrodinger.application.matsci import rdpattern
from schrodinger.ui.qt.widgetmixins import basicmixins


class GuiPattern(rdpattern.Pattern, basicmixins.MessageBoxMixin):
    """
    This class describes a pattern that can be used by graphical user interface.
    """

    def evaluateSmarts(self, smarts, **kwargs):
        """
        Overwrite parent class to reload rdmol to obey stereochemistry in case
        smarts has stereo and current rdmol does not.
        """

        # Evaluate if already contains stereo
        if self.include_stereo:
            super().evaluateSmarts(smarts, **kwargs)

        if rdpattern.has_stereo_smarts(smarts):
            msg = (f'{smarts} contains stereochemistry information. Evaluating '
                   'a SMARTS pattern with stereochemistry might take may take '
                   'a long time.')
            result = self.question(text=msg,
                                   yes_text='Continue',
                                   title='Stereochemical SMARTS')
            if result:
                # Clear smarts related cache since rdmol has changed
                self._smarts = {}

                # Load pattern with stereo
                self.include_stereo = True
                self.loadMol()

        return super().evaluateSmarts(smarts, **kwargs)