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 tautomers | Whether to enumerate the tautomers of the molecules |
| Enumerate stereoisomers | Whether 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.