Hi all, I'm working on my poster for ICCS next week. It's about the Chemistry Toolkit Rosetta. The main part of my poster shows the examples from
http://ctr.wikia.com/wiki/Heavy_atom_counts_from_an_SD_file with commentary. The CDK/Java example there was something I wrote about 1.5 years ago, and I don't know the CDK API that well. Would one of you all kindly review the code and see if it's appropriate and idiomatically correct? I know from the CDK/Cinfony example that I could use cdk.tools.manipulator.AtomCountainterManipulater().getHeavyAtoms but I don't know if that's what people usually use. I would also appreciate commentary about why CDK chose its approach. For example, in my code I have for ( ... mdliter = new ... ; mdliter.hasNext() ) while for the atom iterator I have for (IAtom a : mol.atoms() ) Are there two different forms because I don't know Java well enough? Also, how would people handle a compressed input file? Is there a way to handle that automatically? And is there a way pass any structure filename and be able to read molecules from it? Cheers, Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Data protection magic? Nope - It's vRanger. Get your free trial download today. http://p.sf.net/sfu/quest-sfdev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
