CATEGORY
Molecular Properties
SOURCE
RDKit
DESCRIPTION
Generate a canonical smiles string for structures using RDKit
INPUTS
A Dataset of Molecules
OUTPUTS
A Dataset of Molecules
OPTIONS
Fragment Mode | Allows to specify how to handle molecules that have multiple fragments. Options are:WHOLE_MOLECULE : generate a single smiles for the entire moleculeBIGGEST_BY_ATOM_COUNT : generate smiles of the fragment with the most atomsBIGGEST_BY_HEAVY_ATOM_COUNT : generate smiles of the fragment with the most non-hydrogen atomsBIGGEST_BY_MOL_WEIGHT : generate smiles of the fragment with highest molecular weight |