From: Egon W. <ego...@gm...> - 2010-06-16 04:55:37
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Dear Deepak, On Wed, Jun 16, 2010 at 6:11 AM, <dee...@im...> wrote: > I am user of cdk library. when i want to calculate the desciptors using cdk > it give this kind of error that i can not understand. plz. if anybody have > an idea, help me to solve the error. i am also given the molecule as > attachment. The stacktrace suggests that the CDK was not able to determine the atom type for one of the atoms in the input. What was the input structure? Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers |