schrodinger.application.matsci.msconst module¶
Contains common MatSci constants
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.application.matsci.msconst.SMARTS_METHOD(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
enum.EnumEnum 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, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
enum.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.