Christian Hoppe wrote:
> I read in a smile eg c1ccccc1
> SmilesParser sp=new SmilesParser();
> Org…AtomContainter mol=sp.parseSmiles(c1ccccc1);
> Then:
> Mol.getAtomAt(0).getMaxBondOrder();
> I get 0.0. Is this a cdk bug or do I miss something?
Christian,
I think you might be looking for the wrong thing? What do you want to achieve?
Are you looking for just the bond order?
maxBondOrder() is actually an atom type thingy.
Will return "3" for "Carbon", but you need to use the right atomtyper to
configure things. I introduced this parameter years ago for my structure generators.
Cheers,
Chris
--
Priv. Doz. Dr. Christoph Steinbeck ([EMAIL PROTECTED])
Head of the Research Group for Molecular Informatics
Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786
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