Hi Geoff, thank you for your quick reply!
Maybe I didn't express me very well, I'll try to explain. If I pass to
obabel a file where there are no charges, it correctly generate gasteiger
charges on the output. Anyway if I pass to babel a file with some dummy
charges, where let say that the sum of t
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 wrote:
>> Indeed
>> babel svgError.sdf svgError.svg
>> --> Segm
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 imple
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 a
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
Hi guys!
I want to add a specific type of partial atomic charge (e.g gasteiger) to a
mol2 file without taking into account the partial charges already present in
the input file. If I use openbabel with the following command:
obabel input.mol2 --partialcharge gasteiger -O output.mol2
I obtain that
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
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 wrote:
> Dear Noel,
>
> Thanks for being so responsive! Afte
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 OpenBabel::OBGlobalDataBase
