rdkit.Chem.rdMolCatalog module

class rdkit.Chem.rdMolCatalog.MolCatalog(self, pickle: bytes)

Bases: object

AddEdge(self, id1: int, id2: int) → None

AddEntry(self, entry: rdkit.Chem.rdMolCatalog.MolCatalogEntry) → int

GetBitDescription(self, idx: int) → str

GetBitEntryId(self, idx: int) → int

GetEntryBitId(self, idx: int) → int

GetEntryDescription(self, idx: int) → str

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

GetFPLength(self) → int

GetNumEntries(self) → int

Serialize(self) → bytes

class rdkit.Chem.rdMolCatalog.MolCatalogEntry(self)

class rdkit.Chem.rdMolCatalog.MolCatalogEntry(self, pickle: bytes)

Bases: object

GetDescription(self) → str

GetMol(self) → rdkit.Chem.rdchem.Mol

GetOrder(self) → int

Serialize(self) → bytes

SetDescription(self, val: str) → None

SetMol(self, mol: rdkit.Chem.rdchem.Mol) → None

SetOrder(self, order: int) → None