Open lpatiny opened 9 years ago
var molecule=RDK.Molecule.fromSmiles(); var molecule=RDK.Molecule.fromMolfile(); var smiles=molecule.toSmiles(); var molfile=molecule.toMolfile(v3000);
var logP=RDK.Descriptors.logP(molecule);
Fingerprints ? Minimisation ?
var molecule=RDK.Molecule.fromSmiles(); var molecule=RDK.Molecule.fromMolfile(); var smiles=molecule.toSmiles(); var molfile=molecule.toMolfile(v3000);
var logP=RDK.Descriptors.logP(molecule);
Fingerprints ? Minimisation ?