On Aug 14, 2009, at 3:24 AM, suyog wrote: > > Hello Everybody,, > > I need your help desperately. I am trying to find out all > possible > bond distances from > one functional group(Group of atoms in a molecule) to another > functional > group. > I have tried hard but my algorithm is too complex & need to keep > trace of > each & every > list of atoms that are checked... > > So anybody have simple algorithm or code or just hint to do > it with > very efficient manner.....???
Why not generate the topological distance matrix (see methods in PathTools), say, T and if the index of atoms in group A are a1,a2,a3 and of atoms in group B are b1,b2,b3 then the sum is simply T[a1][b1] + T[a1][b2] + T[a1][b3] + T[a2][b1] + T[a2][b2] + T[a2][b3] + T[a3][b1] + T[a3][b2] + T[a3][b3] This assumes that your 'distance between functional groups' is some function of the distances between atoms in those functional groups (such as the pairwise sum as above). ------------------------------------------------------------------- Rajarshi Guha <rajarshi.g...@gmail.com> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
