Dear Greg,
thanks a lot for the build!
Unfortunately, the same error appears.
Strangely enough, the SD export works fine with our Linux installation.
Cheers Thanks,
Paul
https://rdkit.googlecode.com/files/RDKit_2013_03_1beta2.win32.py27.zip
On Tue, Apr 23, 2013 at 10:44 AM, Greg Landrum
A soft question, RDKitters.
Is there an official coding convention/style when contributing to RDKit?
Just wondering. Of course, it is easy to copy whatever is in
https://github.com/rdkit/rdkit/tree/master/Code (but one hopes to pick some
of the beautiful looking code!)
And just to confirm,
Hrm, that's odd. Are you calling SetProp at any point on molecules that are
being written to that file?
Any chance you can send a script that shows the problem? It would be great to
get this fixed before the release later this week.
On Wednesday, April 24, 2013, wrote:
Dear Greg,
thanks a
I will do a coding conventions/style guide in the near future; that's a
good suggestion.
Doxygen is indeed used for the C++ docs. It's run with default arguments
using the config file in Code/doxygen (path may be slightly wrong, I'm not
in front of a computer)
The git/svn thing is done by
import sys,gzip,os
from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors
inF = sys.argv[1]
if inF.endswith(.sdf.gz) or inF.endswith(.sd.gz):
cpds = [x for x in Chem.ForwardSDMolSupplier(gzip.open(sys.argv[1]))
if x is not None]
else:
On Wed, Apr 24, 2013 at 5:05 PM, JP jeanpaul.ebe...@inhibox.com wrote:
Also, can you explain the bit of magic which synchronizes svn and git
repositories? Is it bidirectional (e.g. will pull requests etc work)?
The git sync is just a cron job that regularly does a:
git checkout master
git svn
Paul,
Thanks for the script to reproduce the problem.
I was able to reproduce the bug and just checked in a fix for it. It
will be in the next release (probably coming tomorrow).
Best,
-greg
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