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 <rajarshi.g...@gmail.com> 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>
>
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