Modules:
- 
          dg–Calculate the dG from ddG using cinnabar 
- 
          fit–Use FEgrow for MCS docking, with TIES for the MCS. 
- 
          mcs–Use RDKit to find the MCS score. 
- 
          mol2sdf–Convert MOL2 to SDF file. 
- 
          network–
- 
          prep–Prepare the structures from smiles: 
- 
          score–Score conformers in the binding pocket using MM potential energy. 
- 
          sdf2mol2–Convert SDF to .MOL2 file. 
- 
          utils–