This is a tool for generating potential pharmacophores from AutoDock Vina results

• Install requirements:
  • import math
  • import pathlib
  • from itertools import permutations
  • import xlwt
  • from xlwt import Workbook
• Steps to run the code
  • cd to src
  • Run this code

  python3 main.py
  

This project currently ongoing. Right now, running the main.py will produce 10 top scored pharmacophore for receptor 7JTL.pbdqt and the pharmacophore attributes is extracted from AutoDock Vina output of compound ZINC486062596 (https://zinc.docking.org/substances/ZINC000486062596/).

• Add input for main program