> But I would like to add comments, e.g. REMARK lines in the .pdb file These are set using OBPairData, so you'd want to add "REMARK" as the key and then the comments. For example with Pybel:
http://openbabel.org/docs/dev/UseTheLibrary/Python_PybelAPI.html#pybel.MoleculeData mol = readfile(…..).next() data = mol.data data['REMARK'] = 'This is a remark' > Searching for "write comments" on this archive didn't find any hits... Well, comments aren't necessarily the REMARK field in the PDB file. Hope that helps, -Geoff ------------------------------------------------------------------------------ Want fast and easy access to all the code in your enterprise? Index and search up to 200,000 lines of code with a free copy of Black Duck Code Sight - the same software that powers the world's largest code search on Ohloh, the Black Duck Open Hub! Try it now. http://p.sf.net/sfu/bds _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
