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... > > 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 >
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