XChem Reaction Maker

CATEGORY

Transform

SOURCE

RDKit

DESCRIPTION

Enumerate input molecules using a specified reaction and some reactions

INPUTS

Input: a Dataset of MoleculeObjects to be reacted

Reactants: A Dataset of MoleculeObjects containing the reactants to us in the reaction

OUTPUTS

A Dataset of MoleculeObjects containing the reacted products

OPTIONS

ReactionThe reaction to use

ADDITIONAL INFO

Note: currently the reactions are hard coded and cannot be specified by the user