From: Duan L. <bla...@gm...> - 2008-11-19 16:04:52
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Hi, I was trying to generate image of some aromatic molecule such as SMILES c1ccccc1. But something went wrong, actually I got an image of cyclohexane. This PDF http://downloads.sourceforge.net/cdk/cdknews1.2.pdf talked something about it. But, what should I do with my code to fix it? The IMolecule instance was generated with these code: SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IMolecule molecule = sp.parseSmiles(smiles); Best Regards, Duan Lian Laboratory of Molecular Modeling and Design School of Pharmacy East China University of Science and Technology Shanghai, 200237, China |