Hi, the following code is failing because the parsed molecule has no atom
type names. The calculate() method tries to identify atom types from the
atoms type name, but this seems circular. Unless I assign atom types, where
does the type name come from?
public class CDKVolumeTest {
public static void main(String[] args) throws CDKException {
SmilesParser sp = new
SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = sp.parseSmiles("CCO");
double vol = VABCVolume.calculate(mol);
}
}
--
Rajarshi Guha | http://blog.rguha.net | @rguha <https://twitter.com/rguha>
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