From: Egon W. <ego...@gm...> - 2008-05-02 19:35:39
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On Fri, May 2, 2008 at 9:09 PM, Rajarshi Guha <rg...@in...> wrote: > http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/dtp-atype-report.txt Thanx! BTW, what input are you using...? I noted this entry in the list: 148071 0 Ni That's a Ni2+ which we have on our list... so wondering why this one is not correctly perceived... InChI and SMILES on PubChem look OK... Maybe a problem in converting the PC entry into a CDK model?? Egon -- ---- http://chem-bla-ics.blogspot.com/ |