On Fri, Nov 7, 2008 at 5:11 PM, Syed Asad Rahman <[EMAIL PROTECTED]> wrote:
> I tried fetching getMassNumber() on two mols by reading MDLReader. But
> unfortunately it fails (gives same result for both) or I am missing
> something.
>
> http://www.ebi.ac.uk/chebi/searchFreeText.do?searchString=37340
Works for me:
@Test public void testReadingMISOLines() throws Exception {
String filename = "data/mdl/ChEBI_37340.mol";
logger.info("Testing: " + filename);
InputStream ins =
this.getClass().getClassLoader().getResourceAsStream(filename);
MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT);
ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());
Assert.assertNotNull(chemFile);
List containersList =
ChemFileManipulator.getAllAtomContainers(chemFile);
Assert.assertEquals(1, containersList.size());
Assert.assertTrue(((IAtomContainer)containersList.get(0)).getAtomCount()
> 0);
Assert.assertEquals(210,
((IAtomContainer)containersList.get(0)).getAtom(0).getMassNumber().intValue());
}
(commit to cdk1.2.x/ branch pending...)
Egon
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