Canonical Smiles (RDKit)

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 ModeAllows to specify how to handle molecules that have multiple fragments. Options are:
WHOLE_MOLECULE: generate a single smiles for the entire molecule
BIGGEST_BY_ATOM_COUNT: generate smiles of the fragment with the most atoms
BIGGEST_BY_HEAVY_ATOM_COUNT: generate smiles of the fragment with the most non-hydrogen atoms
BIGGEST_BY_MOL_WEIGHT: generate smiles of the fragment with highest molecular weight

ADDITIONAL INFO