schrodinger.application.matsci.msconst module

Contains common MatSci constants

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.msconst.SMARTS_METHOD(value)

Bases: enum.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(value)

Bases: enum.IntEnum

An enumeration.

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.