First release

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