RDKitjs-legacy
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Proposed API
var molecule=RDK.Molecule.fromSmiles(); var molecule=RDK.Molecule.fromMolfile(); var smiles=molecule.toSmiles(); var molfile=molecule.toMolfile(v3000);
- by default: v2000, v3000 true / false
var logP=RDK.Descriptors.logP(molecule);
Fingerprints ? Minimisation ?