Hello, I have several PDB files containing protein-ligand complexes. The protein atoms are in the ATOM record and the ligand atoms in the HETATM record. However, when I add hydrogens with Open Babel 2.3.1 all the added hydrogens, including those belonging to the ligand, appear as ATOM. The resulting files have therefore the ligand heavy atoms as HETATM and the ligand hydrogens as ATOM.
Is this a bug or a feature? ;-) Regards, Miro ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
