Hi,
>>> I would to know the number of bonds between two atoms within a molecule
>>> (i.e. the shortest path).
>> You're looking for a breadth-first search (BFS)
>> You just need to start the BFS at atom1, and stop it when it comes to
>> atom2. The value of depth will give you the answer.
Ok, I
> I am trying to use OBChemTsfm in Python 3.1 with OpenBabel 2.3 . I can access
> the basic parts of openbabel (OBMol) but not OBChemTsfm. My code is as
> follows:
The scripting bindings must "wrap" each class from C++. So we have a very large
subset in the Python bindings, but not OBChemTsfm.
If you're going to run "make test", you may have to set up the
environment a bit as it uses the files from the build directory
(rather than from "make install"). Try setting BABEL_DATADIR to
ob-source-dir/data. You may also need to set BABEL_FORMATDIR (to
build-dir/lib) or LD_LIBRARY_PATH (to build
On Aug 2, 2011, at 2:36 PM, Tom Lamar wrote:
> So for now if I want to access OBChemTsfm I should just code in C++?
It depends upon how fast you need a revised binding. We can try out adding
phmodel.h to the openbabel-python.i SWIG file and re-run.
I won't have time to try that today, but it's
On 2 August 2011 14:08, Pascal Muller wrote:
> Hi,
>
I would to know the number of bonds between two atoms within a molecule
(i.e. the shortest path).
>
>>> You're looking for a breadth-first search (BFS)
>>> You just need to start the BFS at atom1, and stop it when it comes to
>>> atom
