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Proposed API

Open lpatiny opened this issue 10 years ago • 0 comments

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 ?

lpatiny avatar May 18 '15 08:05 lpatiny