Hi,
On Tue, Aug 2, 2011 at 10:47 PM, Noel O'Boyle wrote:
> 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 n
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
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
Hi,
> You're looking for a breadth-first search (BFS), which is available in
> OB. See the Python code at
> http://baoilleach.blogspot.com/2008/07/calculate-circular-fingerprints-with.html
> to get some idea of how to use it.
>
> You just need to start the BFS at atom1, and stop it when it comes t
You're looking for a breadth-first search (BFS), which is available in
OB. See the Python code at
http://baoilleach.blogspot.com/2008/07/calculate-circular-fingerprints-with.html
to get some idea of how to use it.
You just need to start the BFS at atom1, and stop it when it comes to
atom2. The val
Hi,
I would to know the number of bonds between two atoms within a
molecule (i.e. the shortest path).
Is there a function giving this information?
I only found this thread
http://forums.openbabel.org/OB-GetDistance-function-td959922.html
with a piece of code... but I still don't understand C++, e
