Hi all, I am trying to get my head around the tautomer function. Here a few issues, could you help me getting into touch with Tim, or someone else being able to help with the tautomerization functionality?
First, the canonical tautomer function is less tautomeric than I would wish for. The following molecules are not normalized correctly, I get two different tautomeric versions. Test file and debugging log files are attached. In both cases I would expect: CC(=O)Cc1ccccc1 Second, the full enumeration is just not working. In the case of NOT defining "-c" I would expect to get all possible tautomers as defined by the Functor class class Functor : public OpenBabel::TautomerFunctor but I just get one structure all the time? Any clues what goes wrong? Cheers /.Joerg -- Web <http://www.joergkurtwegner.eu>, Twitter<http://twitter.com/joergkurtwegner>, LinkedIn <http://linkedin.com/in/joergkurtwegner>, FOAF<http://foaf-visualizer.org/?uri=http://www.joergkurtwegner.eu/foaf.xml&hl=en>, FaceBook <http://www.facebook.com/joergkurtwegner>, Google+<https://plus.google.com/116731043002877336055/posts>
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CC(=O)Cc1ccccc1
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invalid Acceptor/Hybridized 1
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CC(=Cc1ccccc1)O
test4.sdf
Description: Binary data
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CC(=O)Cc1ccccc1
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C/C(=C\c1ccccc1)/O
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invalid Acceptor/Hybridized 1
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