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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