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? Third, I would highly recommend that we replace the tautomerization framework with an alternative solution, e.g. the SMIRKS ennumeriation from Markus Sitzman. The SMIRKS patterns are part of his publication *Article (sin10)* Sitzmann, M.; Ihlenfeldt, W.-D. & Nicklaus, M. C. Tautomerism in large databases *J Comput Aided Mol Des, **2010**, 24*, 521-551 DOI *10.1007/s10822-010-9346-4*<http://dx.doi.org/10.1007/s10822-010-9346-4> * * PMID *20512400 * Or we should at least put the interfaces in-place to allow users to use their tautomerization framework of choice. Thoughts? 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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EnumerateRecursive
Assigned 8 Acceptor
-> Rule 5: Assign 7-8 Double
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CC(=O)Cc1ccccc1
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Assigned 8 Donor
-> Rule 1: Assign 7-8 Single
-> Rule 5: Assign 6-7 Double
-> Rule 4: Assign 0-6 Single
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--> LeafNode reached...
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Change 8 to Acceptor
-> Rule 5: Assign 1-2 Double
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-> Rule 4: Assign 6-7 Single
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invalid Acceptor/Hybridized 1
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CC(=Cc1ccccc1)O
test4.sdf
Description: Binary data
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Assigned 8 Acceptor
-> Rule 5: Assign 7-8 Double
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--> LeafNode reached...
CC(=O)Cc1ccccc1
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Assigned 8 Donor
-> Rule 1: Assign 7-8 Single
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C/C(=C\c1ccccc1)/O
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Change 8 to Acceptor
-> Rule 5: Assign 1-2 Double
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-> Rule 4: Assign 6-7 Single
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-> Rule 5: Assign 0-6 Double
-> Rule 4: Assign 5-0 Single
-> Rule 4: Assign 4-5 Single
invalid Acceptor/Hybridized 1
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