rdkit.Chem.rdMolEnumerator module

Module containing classes and functions for enumerating molecules

class rdkit.Chem.rdMolEnumerator.EnumeratorType(*values)

Bases: Enum

LinkNode = 0

PositionVariation = 1

RepeatUnit = 2

class rdkit.Chem.rdMolEnumerator.MolEnumeratorParams(self)

class rdkit.Chem.rdMolEnumerator.MolEnumeratorParams(self, typ: rdkit.Chem.rdMolEnumerator.EnumeratorType)

Bases: object

Molecular enumerator parameters

SetEnumerationOperator(self, typ: rdkit.Chem.rdMolEnumerator.EnumeratorType) → None

set the operator to be used for enumeration

property doRandom

do random enumeration (not yet implemented)

property maxToEnumerate

maximum number of molecules to enumerate

property randomSeed

seed for the random enumeration (not yet implemented)

property sanitize

sanitize molecules after enumeration