Dear Noel,
Thanks for being so responsive! After having copied all dll's and obf's, the
example compiles and runs correctly. I got the following warning messages, but
I assume I can ignore them for the moment?
==
*** Open Babel Warning in
The warning messages should disappear if you set the environment
variable BABEL_DATADIR to point to C:\Program Files
(x86)\OpenBabel-2.3.0\data. Otherwise it can't find aromatic.txt, etc.
- Noel
On 5 October 2011 08:55, Brüngger Adrian adrian.brueng...@basilea.com wrote:
Dear Noel,
Thanks for
Dear Noel,
The value of the BABEL_DATADIR is as you suggest (and points to the correct
directory). I do see the warning messages only when I run the application from
within VS 2010 (debug mode). When I go to the bin/Debug/ dir (where the
executable and all the dlls and obfs are), and start the
On Oct 5, 2011, at 4:31 AM, green69 wrote:
Please, does anybody know if there is a way to calculate the partial charges
independently from those of input file?
The command you used would generate Gasteiger charges. If the input file
already has Gasteiger charges, the result will be the same.
On 05/10/2011 09:25, Brüngger Adrian wrote:
The value of the BABEL_DATADIR is as you suggest (and points to the correct
directory). I do see the warning messages only when I run the application
from within VS 2010 (debug mode). When I go to the bin/Debug/ dir (where the
executable and all
Dear Chris,
I actually haven't changed anything in the PATH variable. Nevertheless, your
suggestions to restart VS actually worked. So I'm on some real work with
OBDotNet now.
By the way: When can we expect a new build of the OBDotNet wrappers (having all
the bugfixes and improvements you
The problem is simply due to array out-of-bounds. There's a simple fix
(resizing a vector dynamically, rather than hardcoding the size), and
I'll check it in once I've tested it.
- Noel
On 30 September 2011 20:15, Geoffrey Hutchison ge...@geoffhutchison.net wrote:
Indeed
babel svgError.sdf
