scripts for extracting nearest neighbour + its reference

Hi all,


I am providing you with two useful scripts (but by no means perfect) I created to suit my needs.


The goal of these scripts is to extract the reference name of each centroid in a cluster classification, along with its nearest neighbour, from a sdf file.


They come from the fact that:

- from a cluster analysis, only the id number is provided by jarp, and one has to sort through the whole sdf file to extract the relevant reference - which can be tedious


- sometimes, although all compounds are referenced in a chemolibrary, not all are available. Not only the centroids are useful, but also their nearest neighbours - let's say if you want to send representatives for biological tests

The source of the scripts should have enough information if you want to use and customize them to your needs.


I hope some of you will find them useful (please vote!).


Nicolas Saettel


---


Nicolas Saettel, Ph.D., Assistant Professor


http://www.cermn.unicaen.fr