Perhaps I misunderstand. Are you looking for a fast Python solution to creating a distance matrix? If so, you might want to use numpy (which uses C extensions), where the distance between two vectors x, y is simply sqrt(sum((x-y)**2)). See http://projects.scipy.org/pipermail/numpy-discussion/2007-April/027170.html for a procedure to generate a full distance matrix.
Noel 2008/8/15 markus <[email protected]>: > Dear all, > as there is so much Geometry functionality within the RDKit, I wonder if > it provides > a function that computes the DistanceMatrix of a list of Point3D Objects. > If RDKit does not have this functionality, can anyone give Ideas if the > Boost Libaries themselve > are capable of that? > At the moment I have my own compiled version of the C Clustering Library > (PyCluster) which I modified in order to get a distancematrix, > but this Libraries do not out of the box calculate the spatial Distance. > > > > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's challenge > Build the coolest Linux based applications with Moblin SDK & win great prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > http://moblin-contest.org/redirect.php?banner_id=100&url=/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
