Please note the correct way to get Molecular Weight is: AtomContainerManipulator.getMolecularWeight(mol);
We are aware of the issue with the MolecularWeight descriptor - please see the issue tracker. On Thu, 14 Feb 2019 at 08:44, Stesycki, Manuel <stesy...@mpi-muelheim.mpg.de> wrote: > 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 > > Max-Planck-Institut für Kohlenforschung > Kaiser-Wilhelm-Platz 1 > D-45470 Mülheim an der Ruhr > http://www.kofo.mpg.de/de > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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