Hi Egon, Yes I noticed but thanks for pointing out. I'm using CDK-1.0.jar org.openscience.cdk.tools.CDKUtilities
The documentation states it should contain tools for the QSAR descriptor packages which I thougth it might be usefull for me. Also wanted to try org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptor with the wildflag in place. However, it seems to remember some hydrogens. Cheers, Peter > -----Original Message----- > From: Egon Willighagen [mailto:[EMAIL PROTECTED] > Sent: Monday, December 10, 2007 15:09 > To: Peter Maas > Cc: [email protected] > Subject: Re: [Cdk-user] Hydrogen Removal > > 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
