MoleculeEnumerator

CATEGORY

Transform

SOURCE

RDKit

DESCRIPTION

Enumerates potential variants of a structure using RDKit

INPUTS

A Dataset of molecules

OUTPUTS

A Dataset of molecules

OPTIONS

Enumerate tautomersWhether to enumerate the tautomers of the molecules
Enumerate stereoisomersWhether to enumerate the stereoisomers of the molecules

ADDITIONAL INFO

Implemented in RDKit using sanifier.py from the Pipelines project.

The enumerated molecules have the UUID and index of the input molecule added as field.

If there are no tautomers or steroisomers the input molecules is returned unchanged.