rdkit.Chem.rdGeneralizedSubstruct module¶

Module containing functions for generalized substructure searching

class rdkit.Chem.rdGeneralizedSubstruct.ExtendedQueryMol(self, text: str, isJSON: bool = False)¶

class rdkit.Chem.rdGeneralizedSubstruct.ExtendedQueryMol(self, data: bytes)

Bases: object

Extended query molecule for use in generalized substructure searching.

Overloaded function.

__init__(self, text: str, isJSON: bool = False) -> None

constructor from either a binary string (from ToBinary()) or a JSON string.

__init__(self, data: bytes) -> None

constructor from binary data returned by ToBinary().

InitFromBinary(self, pkl: str) → None¶

InitFromJSON(self, text: str) → None¶

PatternFingerprintQuery(self, fingerprintSize: int = 2048) → rdkit.DataStructs.cDataStructs.ExplicitBitVect¶

ToBinary(self) → bytes¶

ToJSON(self) → str¶