ChemFlow_py is a computational chemistry toolbox to perform:
- docking (Smina, Vina, QVina, Autodock4, Plants)
- Consensus scoring and consensus ranking
- Scoring function rescoring
- Free energy rescoring with MM/PB(GB)SA
To run free energy rescoring it automatically supports:
- Gromacs
- Amber
It can run:
- on local
- on supercomputer
The code is written in Python and documented