Hi rdkitters,
I wanted to ask if anybody is currently working on an implementation of
a tautomer enumeration (and canonicalization) in RDKit.
This JCAMD paper from Sitzmann & Ihlenfeldt from 2010 describes a in
implementation that looks fairly solid at a first glance, plus: they
published the rSMARTS transformations.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2886898/
I admit I haven't yet read it carefully. Did anyone have a look at it
already? One thing that came to my mind is that there might be a problem
with differences in the aromaticity detection between CACTVS and RDKit,
because the transforms partly depend on aromaticity flags. In addition,
the enumeration at some point would benefit from a solid way of
identifying generated duplicate molecules, so this might be another
building block that is missing.
Any other thoughts on why a re-implemtation in RDKit might be problematic?
It will be some work for sure.
Thanks and best regards,
Markus
--
*Markus Hartenfeller*
Chemoinformatics Specialist
Molecular Health GmbH
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69115 Heidelberg
Germany
Tel: +49 6221 43851 209
Fax: +49 6221 43851 100
Email: markus.hartenfel...@molecularhealth.com
www.molecularhealth.com
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