Mscreen try to be a common user interface for different ligand-protein docking programs.
1- Install python 3.7+ 2- Install rdkit 3- Install numpy 4- Install openbabel git clone https://github.com/e-mayo/mscreen.git
It's quite simple to use: prepare a ligand and receptor for screening
python mscreen.py prepare -d [backend] -l [ligand_folder] -r [receptor_folder] -o [otput_folder]
python mscreen.py screen -d plants -l [ligand_folder] -r [receptor_folder] -o [otput_folder] -c [conf_file] -log [log_file]
python mscreen.py screen -d plants -l [ligand_folder] -r [receptor_folder] -o [otput_folder] -c [conf_file] -log [log_file] -p
python mscreen.py analysis pending
Make sure you have the following dependencies: rdkit numpy
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