Proposed API - Githubissues

rdkit / RDKitjs-legacy

Obsolete codebase, please do not use.

BSD 3-Clause "New" or "Revised" License

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Proposed API #8

Open lpatiny opened 9 years ago

lpatiny commented 9 years ago

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 ?