On 01/30/2014 01:07 PM, George Papadatos wrote: > OK just to add some fuel to this fire: A colleague of mine and I looked at > the inchi roundtrip using KNIME 2.9 and the latest versions of indigo and > rdkit nodes.
> Rdkit had 10 times more discrepancies If it's any consolation OpenBabel stereo perception does not do CIP ordering so any input that didn't have correct stereochemistry or it was removed during whatever processing you did, its output InChi will have a wrong stereo layer. I expect with properly doctored input you'll get 100% discrepancies there. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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