Skip to content

Instantly share code, notes, and snippets.

View hemahecodes's full-sized avatar

Helena Martín Hernández hemahecodes

4 followers · 6 following
  • Nostrum Biodiscovery
  • Barcelona, Spain
View GitHub Profile
@PatWalters
PatWalters / split_complex.py
Last active September 20, 2023 02:34
Split a protein-ligand complex into protein and ligands and assign ligand bond orders using SMILES strings from Ligand Expo
#!/usr/bin/env python
# Split a protein-ligand complex into protein and ligands and assign ligand bond orders using SMILES strings from Ligand Export
# Code requires Python 3.6
import sys
from prody import *
import pandas as pd
from rdkit import Chem
from rdkit.Chem import AllChem