Install the following packages via conda. Create an environment called "Docking"
conda create --name Docking python=3.8
conda activate Docking
conda install -c schrodinger pymol
conda install -c conda-forge py3dmol
pip install vina
conda install -c conda-forge openbabel
pip install meeko
pip install rdkit
conda install -c conda-forge pdbfixer
conda install rdkit cython
pip install git+https://github.com/chemosim-lab/ProLIF.git
jupyter notebook molecular_docking_panda
Before intitialising please install ADFR_Suite and add it to your bashrc. file so that you can access prepare_receptor and prepare_ligand command. https://ccsb.scripps.edu/adfr/downloads/
Happy Docking!