I agree; that's why I tried to minimise 'doctoring' as much as I could in
this case.
George
On 30 January 2014 19:46, Dimitri Maziuk <[email protected]> wrote:
> 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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