Rank an Output File of Ligands

Sometimes, after you do a docking of your protein of interest with a bunch of ligands, exist the needs of  rank this ones by energies of interaction. In Dock6 exist an option in the input file that permit us to do this. The option is called rank_ligands, and only to choose the "yes" option you will get your ligands ranked. But in other cases (like the one happened to me) you forgot to choose that option. 

I create a python code that let you to rank the ligands that you want (i.e the first 1000) and gives you an output of only your top ligands. It's somewhat limited, because only accept files in mol2 format and can order molecules that you obtain from ZINC database.

How the program works

The program will ask you 2 questions. The first one is related to the name of your file. Write it without the extension, because the program assume that the file is in mol2 format. The second question is the number of ligands that you want to rank. If you want to rank the better 1000 ligands just write 1000.

Supported format for RankDock

RankDock.py