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
> Just a note: PDB has stopped accepting X-ray structures in .pdb format a
> while back, and is going to stop accepting .pdb NMR structures soon. I.e.
> what you are discussing is a dead format essentially.
Sadly, as far as users are concerned PDB has become an informal interchange
format, so i
On 7/29/2019 4:53 PM, Stefano Forli wrote:
... PDB files ...
Just a note: PDB has stopped accepting X-ray structures in .pdb format a
while back, and is going to stop accepting .pdb NMR structures soon.
I.e. what you are discussing is a dead format essentially.
Dima
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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
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
