rdkit.Chem.rdfragcatalog module

Module containing FragCatalog, FragCatParams, FragCatGenerator, and FragFPGenerator classes for fragment-based catalog generation and fingerprinting.

class rdkit.Chem.rdfragcatalog.FragCatGenerator(self)

Bases: object

AddFragsFromMol(self, mol: rdkit.Chem.rdchem.Mol, fcat: rdkit.Chem.rdfragcatalog.FragCatalog) → int

class rdkit.Chem.rdfragcatalog.FragCatParams(self, lLen: int, uLen: int, fgroupFilename: str, tol: float = 1e-08)

Bases: object

GetFuncGroup(self, fid: int) → rdkit.Chem.rdchem.Mol

GetLowerFragLength(self) → int

GetNumFuncGroups(self) → int

GetTolerance(self) → float

GetTypeString(self) → str

GetUpperFragLength(self) → int

Serialize(self) → bytes

class rdkit.Chem.rdfragcatalog.FragCatalog(self)

class rdkit.Chem.rdfragcatalog.FragCatalog(self, params: rdkit.Chem.rdfragcatalog.FragCatParams)

class rdkit.Chem.rdfragcatalog.FragCatalog(self, pickle: bytes)

class rdkit.Chem.rdfragcatalog.FragCatalog(self, pickle: str)

Bases: object

GetBitDescription(self, idx: int) → str

GetBitDiscrims(self, idx: int) → list[float]

GetBitEntryId(self, idx: int) → int

GetBitFuncGroupIds(self, idx: int) → list[int]

GetBitOrder(self, idx: int) → int

GetCatalogParams(self) → rdkit.Chem.rdfragcatalog.FragCatParams

GetEntryBitId(self, idx: int) → int

GetEntryDescription(self, idx: int) → str

GetEntryDownIds(self, idx: int) → list[int]

GetEntryFuncGroupIds(self, idx: int) → list[int]

GetEntryOrder(self, idx: int) → int

GetFPLength(self) → int

GetNumEntries(self) → int

Serialize(self) → bytes

class rdkit.Chem.rdfragcatalog.FragFPGenerator(self)

Bases: object

GetFPForMol(self, mol: rdkit.Chem.rdchem.Mol, fcat: rdkit.Chem.rdfragcatalog.FragCatalog) → rdkit.DataStructs.cDataStructs.ExplicitBitVect