schrodinger.livedesign.search module

Collection of functions intended as bbchem web endpoints.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.livedesign.search.SSSData(substructure_fp: ExplicitBitVect, similarity_fp: Optional[ExplicitBitVect], all_layers_hash: str, stereo_insensitive_hash: str, tautomer_insensitive_hash: str)

Bases: NamedTuple

Data needed for substructure search (SSS) operations.

substructure_fp: ExplicitBitVect

Alias for field number 0

similarity_fp: Optional[ExplicitBitVect]

Alias for field number 1

all_layers_hash: str

Alias for field number 2

stereo_insensitive_hash: str

Alias for field number 3

tautomer_insensitive_hash: str

Alias for field number 4

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)

schrodinger.livedesign.search.get_SSS_data(mol_input: str, substructure_options: Optional[QueryOptions] = None) → SSSData

Returns all data needed for substructure search (SSS), including fingerprints and registration hashes.

Parameters:

• mol_input – serialized mol

• substructure_options – substructure matching options

Returns:

SSSData