David Koes has contributed a pull request that fixes a bunch of file handling errors via round-trip testing.
One thing he's implemented is to bring back writing PDB files with multiple bond orders via repeated CONECT records. Before I consider the rest of the patch, I want to know opinions on this. It's been a few years since OB reverted to "standard" PDB output and omitted only one CONECT per bond connection. This matches the practice of the PDB itself, although the "bond order" practice is fairly wide-spread. David feels strongly that OB should default to write files with bond order information. I can't find the threads of previous discussion, which suggests some of it was in the SourceForge bug tracker - I can't find anything pro or con from that discussion, only that it was eventually decided to stick with one CONECT per bond. - Do you favor single CONECT records? - Do you favor bond order information? - What do you feel are pro or cons? I'd like an open discussion. If it's possible, I know many people expect PDB files to support bond orders. -Geoff _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
