I managed to get it to work, by putting all the compiled files in the
OpenBabel installation folder (I don't think this is the neatest way to do
it, but I don't know the real way). Initially I had forgotten the lib x64
files, but after I moved them the basic program started running. Now when I
try
I forgot to mention the application compiles without errors. The problem is
that when I try to run it I get:
The program '[3596] FuncExe.exe: Native' has exited with code -1073741701
(0xc07b).
The program never runs.
On Thu, Jul 28, 2011 at 10:08 AM, Jimmy G Lafontaine Rivera <
laf...@gmail.
I compiled the InChi library and OpenBabel now compiles in 64bit without any
of the InChi errors. Nevertheless, when I try to run an application it fails
to run. The application only has a declaration of OBMol so it shouldn't be
the code. Is the proper way of linking to OpenBabel written anywhere?
On Jul 28, 2011, at 12:57 PM, Thomas Womack wrote:
> Thanks, but I'm afraid that leaves all the bonds marked as being of order 1
> and all the atoms as SP3-hybridised; is there a way that I can use the
> perceived bond orders on the assumption that the CONECT records get the
> topology right?
> FNK_ideal.pdb contains a full set of CONECT records; is there some way that I
> can get babel to use only those records and not add extra bonds based on
> atomic proximity? I see the -ac option to ignore CONECT records, but that's
> not what I want.
You want -ab to ignore the perceived bondi
Ok. I'll take a look. Thanks a lot.
On Thu, Jul 28, 2011 at 9:03 AM, Noel O'Boyle wrote:
> I left instructions to myself in libs/x64/readme.txt. The InChI
> version number is probably out of date, but the recipe should
> hopefully still work...
>
> On 28 July 2011 17:00, Jimmy G Lafontaine River
I left instructions to myself in libs/x64/readme.txt. The InChI
version number is probably out of date, but the recipe should
hopefully still work...
On 28 July 2011 17:00, Jimmy G Lafontaine Rivera wrote:
> I don't think I need xdr, but my code does use InChi. I can try to recompile
> the InChi
I don't think I need xdr, but my code does use InChi. I can try to recompile
the InChi code for 64 bit, but I'm not sure how to do it. Do you guys have
any hints on how to do this?
Thanks
Jimmy
On Thu, Jul 28, 2011 at 8:50 AM, Geoffrey Hutchison <
ge...@geoffhutchison.net> wrote:
> > After you p
Do you need to use InChI and XDR? If not, just ignore 'em. The formats
are plugins and won't affect the core library.
Otherwise you (or someone) will have to recompile the InChI code for
64 bit and replace the out-of-date binaries in the repo.
- Noel
On 28 July 2011 16:41, Jimmy G Lafontaine Riv
> After you pointed out that it's not finding cmake.exe, I realized that I'm
> using cmake 2.8 so I just changed the 2.6 for 2.8 in the 64-bit build bat
> file and it worked. Nevertheless I got a couple unresolved externals when I
> tried to compile. These are:
> _imp_FreeStructFromINCHI
> _imp_
The 32 bit libraries work on Windows 64, but I do need the libraries to be
in 64-bits because I am trying to interface it with the matlab libraries and
it will only work if they are 64-bit.
After you pointed out that it's not finding cmake.exe, I realized that I'm
using cmake 2.8 so I just changed
The error
Symbol not found:
__ZTVN9OpenBabel20OBRMSDConformerScoreE
means that you did not compile OB with Eigen2 as required to use the
language bindings. See the install information. Several people seem to
run into this problem - I'm not sure how we can make it clearer in the
docs.
- Noel
On
http://ligand-expo.rcsb.org/reports/F/FNK/FNK_ideal.pdb
has atoms O and O4 in close proximity; when I convert it using
babel FNK_ideal.pdb FNK_ideal.mol2
using Open Babel 2.3.0 -- Oct 26 2010 -- 11:17:30
then the output mol2 file contains a bond between O and O4, the atom type for O
becomes O.
Hi,
I have compiled openbabel with support for python on Mac OS X, and
while the compilation is successful (and the command line version,
obabel, works) the module is not functional because of a missing symbol:
import openbabel
Traceback (most recent call last):
File "", line 1, in
Fil
On 27 July 2011 13:09, Brüngger Adrian wrote:
> Dear open Babylonians,
>
>
>
> I am trying to develop .NET C# code using OBDotNet. My OS is Windows 7, 64
> bit.
>
>
>
> I followed the steps given in
>
>
>
> http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html
>
>
>
> (except I did not install t
You can compile for Win64 with the default_build.bat, and the
resulting 32-bit build will work fine. The 64-bit build is
experimental. We should fix the problem, but the error presumably is
because you have cmake installed elsewhere and so "C:\Program Files
(x86)\CMake 2.6\bin\cmake.exe" fails.
-
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