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Proposed API #8

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lpatiny opened this issue May 18, 2015 · 0 comments
Open

Proposed API #8

lpatiny opened this issue May 18, 2015 · 0 comments

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@lpatiny
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lpatiny commented May 18, 2015

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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