schrodinger.livedesign.search module

Collection of functions intended as bbchem web endpoints.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.livedesign.search.FingerprintUse

Bases: Enum

SUBSTRUCTURE_SEARCH = 1

SIMILARITY_SCORE = 2

schrodinger.livedesign.search.similarity_fingerprint(mol: Mol) → 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: Mol, substructure_options: Optional[QueryOptions] = None) → 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)