On Fri, May 15, 2009 at 2:25 PM, Martin Guetlein
<martin.guetl...@googlemail.com> wrote:
> However, if I change smilesSearch to "CC", the map is empty, and the output
> is:
> Atoms of search in molecule: ' '
>
> Looks like a bug to me. Does anyone know a workaround?
Solution:
for (IBond bond : molecule.bonds()) {
if (bond.getAtomCount() == 2 &&
"C".equals(bond.getAtom(0).getSymbol()) &&
"C".equals(bond.getAtom(1).getSymbol())) {
match = true;
}
}
Interestingly enough, the CC smiles is an example in the JavaDoc:
http://pele.farmbio.uu.se/nightly-1.2.x/api/org/openscience/cdk/isomorphism/UniversalIsomorphismTester.html
I will need to check if we have a unit test for it...
Egon
--
Post-doc @ Uppsala University
http://chem-bla-ics.blogspot.com/
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