On 2 August 2011 14:08, Pascal Muller <pascal.jm.mul...@gmail.com> 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 >>> atom2. The value of depth will give you the answer. > > Ok, I have now the number of bonds between 2 atoms. > Is there an easy way to know the type of each bond for the path > between the 2 atoms? (I'm especially interested in counting the > non-ring bong).
You'll need to implement a BFS yourself, and keep track of the atoms in the path. See http://baoilleach.blogspot.com/2008/02/calculate-circular-fingerprints-with.html for some ideas (it's a different link that my previous email). > Thanks, > Regards, > Pascal > > ------------------------------------------------------------------------------ > BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA > The must-attend event for mobile developers. Connect with experts. > Get tools for creating Super Apps. See the latest technologies. > Sessions, hands-on labs, demos & much more. Register early & save! > http://p.sf.net/sfu/rim-blackberry-1 > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA The must-attend event for mobile developers. Connect with experts. Get tools for creating Super Apps. See the latest technologies. Sessions, hands-on labs, demos & much more. Register early & save! http://p.sf.net/sfu/rim-blackberry-1 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
