No but the isotopes are assigned by the isotope factory not the atom types. Always been this way.
Isotopes.getInstance().configure(mol); However depends on what you want: *AtomContainer.getMolecularWeight(mol);* does not need atom typing or isotope configuring. It will be a different number to total exact mass though (see previous discussions). J On Sun, 16 Sep 2018 at 21:21, Rajarshi Guha <[email protected]> wrote: > Has atom typing changed with CDK 2.2? The following code fails with a NPE > in getTotalExactMass > > String smiles = "c1ccccc1"; > SmilesParser sp = new > SmilesParser(SilentChemObjectBuilder.getInstance()); > IAtomContainer mol = sp.parseSmiles(smiles); > > > AtomContainerManipulator.percieveAtomTypesAndConfigureUnsetProperties(mol); > > System.out.println("AtomContainerManipulator.getTotalExactMass() = > " + > AtomContainerManipulator.getTotalExactMass(mol)); > > -- > Rajarshi Guha | http://blog.rguha.net | @rguha <https://twitter.com/rguha> > > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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