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Proposed API #8

@lpatiny

Description

@lpatiny

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 ?

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