As an aside we are thinking of simplifying this to a single API point *getMass(mol, opt) *where the option lets you choose what you want.
The existing API points will still be valid but defer to this method. John On Thu, 14 Feb 2019 at 09:59, John Mayfield <john.wilkinson...@gmail.com> wrote: > 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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