OK, I think it's more than overdue to release 2.3.1. We have a *lot* of
improvements in this release and it's time to get it out the door and start in
on other things (e.g., there can always be a 2.3.2 when needed).
I accidentally introduce a test failure with my recent UFF hacking, which is
Hi Noel,
I was looking through the Python test failure (testsym.py, Test interconversion
between SMILES and 3D MDL).
The failing case seems to be this one:
([0, 0, 0, 0, 1], []), # 'Cl[C@@](Br)(F)I'
([0, 0, 0, 0, 2], []), # 'Cl[C@](Br)(F)I'
([0, 0, 0, 0, 3], [0, 0, 0, 4]), # 'ClC(Br)(F)I'
It's
The patch is correct. It just exposes some bugs in the SMARTS matcher
for stereochemistry. I'm 50% through resolving it. Can you hang on
another few days and I'll have it sorted?
- Noel
On 13 September 2011 18:50, Geoffrey Hutchison geo...@pitt.edu wrote:
OK, I think it's more than overdue to
The patch is correct. It just exposes some bugs in the SMARTS matcher
for stereochemistry. I'm 50% through resolving it. Can you hang on
another few days and I'll have it sorted?
OK, sounds good.
-Geoff
--
There are still some patches in tracker I submitted which haven't been
accepted nor rejected. There are two issues I'm concerned with:
I don't think the patch tracker is properly notifying the list. I'll fix that
now.
1) Patch #3311952 adding GRO format
