Dear love_software0, i am running CDK Version 2.2.
As a test structure i used Benzene (CAS 71-43-2) 1) I calculate the mass by using: double mw = AtomContainerManipulator.getMolecularWeight(mol); 2) To calculate the monoIsotopicMass i use: IMolecularFormula form = MolecularFormulaManipulator.getMolecularFormula(mol); double mw = MolecularFormulaManipulator.getTotalExactMass(form); The methods from 1) and 2) calculate the following results: 1) 78.11205990368276 2) 78.046950192 your code) 78.04695024 I attached 2 screen shots. One from SciFinder which states an mw of 78.11. The other on from ChemDraw V18. There the exact Mass is equal to your result and the molecular weight (Mol.Wt.) matches the SciFinder value. Best regards, Manuel Stesycki IT 0208 / 306-2146 Physikbau, Büro 117 stesy...@mpi-muelheim.mpg.de<mailto:stesy...@mpi-muelheim.mpg.de> Max-Planck-Institut für Kohlenforschung Kaiser-Wilhelm-Platz 1 D-45470 Mülheim an der Ruhr http://www.kofo.mpg.de/de [cid:C5E12C45-7668-4352-8FAB-048816FBE171][cid:1D6D38B0-E6D6-4209-8476-0E50335FC0CC]
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