rdkit.Chem.rdMolEnumerator module¶

Module containing classes and functions for enumerating molecules

rdkit.Chem.rdMolEnumerator.Enumerate((Mol)mol[, (int)maxPerOperation=0]) → MolBundle :¶

do an enumeration and return a MolBundle.

If maxPerOperation is >0 that will be used as the maximum number of molecules which
can be returned by any given operation.

Limitations:

the current implementation does not support molecules which include both SRUs and LINKNODEs
Overlapping SRUs, i.e. where one monomer is contained within another, are not supported

C++ signature :

RDKit::MolBundle* Enumerate(RDKit::ROMol [,unsigned int=0])

Enumerate( (Mol)mol, (MolEnumeratorParams)enumParams) -> MolBundle :

do an enumeration for the supplied parameter type and return a MolBundle Limitations:

Overlapping SRUs, i.e. where one monomer is contained within another, are not supported

C++ signature :: RDKit::MolBundle* Enumerate(RDKit::ROMol,RDKit::MolEnumerator::MolEnumeratorParams)

class rdkit.Chem.rdMolEnumerator.EnumeratorType¶

Bases: enum

PositionVariation = rdkit.Chem.rdMolEnumerator.EnumeratorType.PositionVariation¶

names = {'LinkNode': rdkit.Chem.rdMolEnumerator.EnumeratorType.LinkNode, 'PositionVariation': rdkit.Chem.rdMolEnumerator.EnumeratorType.PositionVariation, 'RepeatUnit': rdkit.Chem.rdMolEnumerator.EnumeratorType.RepeatUnit}¶

values = {0: rdkit.Chem.rdMolEnumerator.EnumeratorType.LinkNode, 1: rdkit.Chem.rdMolEnumerator.EnumeratorType.PositionVariation, 2: rdkit.Chem.rdMolEnumerator.EnumeratorType.RepeatUnit}¶

class rdkit.Chem.rdMolEnumerator.MolEnumeratorParams((object)self)¶

Bases: instance

Molecular enumerator parameters

C++ signature :
void __init__(_object*)

__init__( (AtomPairsParameters)arg1, (EnumeratorType)arg2) -> object :

C++ signature :
void* __init__(boost::python::api::object,(anonymous namespace)::EnumeratorTypes)

SetEnumerationOperator((MolEnumeratorParams)self, (EnumeratorType)typ) → None :¶

set the operator to be used for enumeration

C++ signature :: void SetEnumerationOperator(RDKit::MolEnumerator::MolEnumeratorParams*,(anonymous namespace)::EnumeratorTypes)

property randomSeed¶: seed for the random enumeration (not yet implemented