schrodinger.application.matsci.msconst module

Contains common MatSci constants

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.msconst.SMARTS_METHOD

Bases: Enum

Enum for SMARTS methods used in MatSci. If rdkit feature flag is enabled, this enum is always equal to rdkit.

internal = 'internal'

canvas = 'canvas'

rdkit = 'rdkit'

isMethod(method)

Check if the given method is the same as this enum member. If rdkit feature flag is enabled, this method always returns True if the given method is rdkit.

Parameters:

method (SMARTS_METHOD) – Method to check

Returns:

True if the given method is the same as this enum member or if rdkit feature flag is enabled and the given method is rdkit.

class schrodinger.application.matsci.msconst.DIMENSIONALITY

Bases: IntEnum

BULK = 111

SLAB_XY = 110

__init__(value)

Initialize enum member.

Parameters:

value (Any) – Input value

classmethod getDict(use_labels=False)

Get dictionary with enum members.