Pftkool

Git Repository

https://gitlab.b.dendai.ac.jp/proteins/pftkool

About

Pftkool is a re-docking software. Pftkool performes re-docking scheme by calculating and clustering IFPs automatically.

Instsllation

  1. Install MEGADOCK (prefferd version is 4.0.2). http://www.bi.cs.titech.ac.jp/megadock/index.html
  2. Exchange the variables of Pftkool.sh. "megadock_dir" is the path you installed MEGADOCK. "OMP_NUM_THREADS" is the number of CPU to execute MEGADOCK.
  3. Compile cpftkool that is included in the folder of Pftkool. ./install.sh (in the directory of Pftkool) If you don't install cmake command, try to below commands.
cd cpftkool/
g++ -std=c++11 main.cpp K_Means.cpp K_Means.h Block.cpp Block.h Output.cpp Output.h RankClusters.cpp RankClusters.h MonoIFP_Calculate.cpp MonoIFP_Calculate.h -o cpftkool
cd ..

Usage

./Pftkool.sh -R receptor.pdb -L ligand.pdb

Check the options of Pftkool.
./Pftkool.sh

Contacts

13rb006@ms.dendai.ac.jp