Hi Seb, On Wed, Jul 1, 2009 at 10:43 AM, sebi<sebastian.kl...@hispeed.ch> wrote: > when calculating xLogP and tPSA descriptors with CDK from SMILES i get > values similar to those from PubChem. > When i calculate them from molfile I get different values. > Any idea? Am I doing something wrong?
What code are you using? Are you making sure you do the same preprocessing for both? E.g. the SMILES parser will do aromaticity detection, the MDL V2000 molfile reader would not... You can use the classes in the org.openscience.cdk.diff package to see what differences there are in the data model, which could cause the deviation... Egon -- Post-doc @ Uppsala University http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
