added pytorch_cluster to env

env.yaml

@@ -23,6 +23,7 @@ dependencies:
   - biopython
   - pip
   - pytorch_scatter
+  - pytorch_cluster
   - pip:
     - git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3
 prefix: /home/paradoxe/anaconda3/envs/phagevo

main.py

@@ -30,7 +30,7 @@ if __name__ == "__main__":
   flint.input(args.receptor, args.ligand)
 
   # begin the inference / generate mutants
-  #flint.generate()
+  # flint.generate()
 
   # output the results and write the summary file
   flint.results()
\ No newline at end of file