Hi Peter, On Dec 10, 2007 2:51 PM, Peter Maas <[EMAIL PROTECTED]> wrote: > I'm tried calculating number of heavy atoms and tested 2 different ways to > get ride of hydrogen: > CDKUtilities.removeHydrogens() and > AtomContainerManipulator.removeHydrogens() > Unfortunately they gave different results. > Am I doing something wrong here (Method 1 seems to be OK)? > > Method 1 > localAtomContainer = (IAtomContainer) mol; > localAtomContainer = > AtomContainerManipulator.removeHydrogens(localAtomContainer); > int HeavyAtomsCountValue = localAtomContainer.getAtomCount();
Do note that after the removeHydrogensCount localAtomContainer != mol. > Method 2: > CDKUtilities.removeHydrogens(mol); > int HeavyAtomsCountValue = mol.getAtomCount(); That method is not available from trunk/... did you find that in the cdk-1.0.x branch? Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- SF.Net email is sponsored by: Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
