On Mit, 2009-07-01 at 11:06 +0200, Egon Willighagen wrote: > Hi Seb, > > On Wed, Jul 1, 2009 at 10:43 AM, sebi<[email protected]> 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...
Sorry for double post.. This is the code I'm using now: ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
