rdkit.Chem.rdMHFPFingerprint module

class rdkit.Chem.rdMHFPFingerprint.MHFPEncoder(self, n_permutations: int = 2048, seed: int = 42)

Bases: object

CreateShinglingFromMol(self, mol: rdkit.Chem.rdchem.Mol, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → list[str]

Creates a shingling (a list of circular n-grams / substructures) from a RDKit Mol instance.

CreateShinglingFromSmiles(self, smiles: str, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → list[str]

Creates a shingling (a list of circular n-grams / substructures) from a SMILES string.

Distance = <nanobind.nb_func object>

EncodeMol(self, mol: rdkit.Chem.rdchem.Mol, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → list[int]

Creates a MHFP vector from an RDKit Mol instance.

EncodeMolsBulk(self, mols: object, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → tuple

Creates a MHFP vector from a list of RDKit Mol instances.

EncodeSECFPMol(self, mol: rdkit.Chem.rdchem.Mol, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1, length: int = 2048) → rdkit.DataStructs.cDataStructs.ExplicitBitVect

Creates a SECFP binary vector from an RDKit Mol instance.

EncodeSECFPMolsBulk(self, mols: object, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1, length: int = 2048) → tuple

Creates a SECFP binary vector from a list of RDKit Mol instances.

EncodeSECFPSmiles(self, smiles: str, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1, length: int = 2048) → rdkit.DataStructs.cDataStructs.ExplicitBitVect

Creates a SECFP binary vector from a SMILES string.

EncodeSECFPSmilesBulk(self, smiles: object, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1, length: int = 2048) → tuple

Creates a SECFP binary vector from a list of SMILES strings.

EncodeSmiles(self, smiles: str, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → list[int]

Creates a MHFP vector from a SMILES string.

EncodeSmilesBulk(self, smiles: object, radius: int = 3, rings: bool = True, isomeric: bool = False, kekulize: bool = True, min_radius: int = 1) → tuple

Creates a MHFP vector from a list of SMILES strings.

FromArray(self, vec: object) → list[int]

Creates a MHFP vector from a list of unsigned integers.

FromStringArray(self, vec: object) → list[int]

Creates a MHFP vector from a list of arbitrary strings.