From:
<a.s...@ch...> - 2005-09-19 16:22:44
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Hello all, has there been an undocumented change to XLogPDescriptor() of the qsar package? If I calculate the XLogP value for the attached molecule (aspirin) with the official august release of CDK the descriptor returns 1.973. But if I calculate the value now with the latest CVS version of CDK the result is 1.419. I had a look at the CVS change log but apart from the interface transition there have not been other changes to the file. Could someone please enlighten me in this? Thanks a lot in advance, Andreas |