[Open Babel] PDB files with multiple bonds via CONECT

2019-07-29 Thread Geoffrey Hutchison
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 t

Re: [Open Babel] PDB files with multiple bonds via CONECT

2019-07-29 Thread Stefano Forli
I like the idea of multiple CONECT with bond orders. I second David van der Spoel's analysis: if we don't know about any major programs that would fail/crash, with multiple CONECT per bond, then we should go for it. Even if that's the case, though, it could be easily addressed by having a flag