__init__(self,
stereo='annotation_and_geom',
unique=True,
safe=True)
(Constructor)
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Construct a SmilesGenerator with specific behavior for stereochemistry
and unique smiles.
- Parameters:
stereo - This should be set to one of the module level constants and will
specify behavior in the getSmiles method. Can be one of the
following (default is STEREO_FROM_ANNOTATION_AND_GEOM):
-
STEREO_FROM_ANNOTATION_AND_GEOM - Derive stereochemistry from
annotations, but use the 3D coordinates when no annotation is
present. This is the same behavior as the old STEREO_FROM_3D
option, which is deprecated.
-
STEREO_FROM_ANNOTATION - Derive stereochemistry from
pre-existing mmstereo properties (faster, so useful when
structures are known to be 2D).
-
STEREO_FROM_GEOMETRY - Derive stereochemistry from the 3D
coordinates only (for 3D structures). Annotations are used
for 2D structures.
-
NO_STEREO - Don't include stereochemistry.
unique (bool) - If True, generate unique (a.k.a. canonical) SMILES.safe (bool) - If True, use only stereochemistry from mmstereo that is deemed
"safe" by the Canvas libraries. If False, use all
stereochemistry info from mmstereo. This is relevant for the
STEREO_FROM_GEOMETRY, STEREO_FROM_ANNOTATION, and
STEREO_FROM_ANNOTATION_AND_GEOM options of the stereo argument.
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