schrodinger.livedesign.search module

Collection of functions intended as bbchem web endpoints.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.livedesign.search.FingerprintUse(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

SUBSTRUCTURE_SEARCH = 1

SIMILARITY_SCORE = 2

schrodinger.livedesign.search.similarity_fingerprint(mol: rdkit.Chem.rdchem.Mol) → rdkit.DataStructs.cDataStructs.ExplicitBitVect

Generates a substructure or similarity fingerprint for a given mol.

Parameters

mol – RDKit mol to generate fingerprint of

schrodinger.livedesign.search.substructure_fingerprint(mol: rdkit.Chem.rdchem.Mol, substructure_options: Optional[schrodinger.rdkit.substructure.QueryOptions] = None) → rdkit.DataStructs.cDataStructs.ExplicitBitVect

Generates a substructure or similarity fingerprint for a given mol.

Parameters

• mol – RDKit mol to generate fingerprint of

• substructure_options – substructure matching options

Returns

pattern fingerprint for filtering substructures (of size 2049)