I'm on the fence. Usually I'd say avoid extensions by default, but this
looks like a common extension that preserves information. But I can't
really say as I don't deal with PDB files. But if you do go ahead with
this, it's important that there is an option to turn it off in case it does
cause prob
Thanks Geoff - I've been meaning to write to the list about this, but haven't made the time. But I'll make the time now
since there are other facets of this pull request that deserve discussion.
My goal in putting the pull request together was to make it so that openbabel doesn't break molecule
Den 2019-07-29 kl. 22:11, skrev 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 consid
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
