Simple program to quickly dock ligands using Autodock Vina
Project description
AutoDocker
Simple program to quickly dock ligands using Autodock Vina.
Installation:
pip install AutoDocker
Usage:
Prepare receptor PDBQT
AutoDocker.protpdb2pdbqt("receptor.pdb")
Run single docking calculation
AutoDocker.RunAutoDocker("receptor.pdb","ligand.sdf","config.txt","path-to-vina-executable")
OR
AutoDocker.RunVina("path-to-vina-executable","receptor.pdbqt","ligand.pdbqt","config.txt")
Run docking calculation for database (Only sdf format supported)
AutoDocker.RunAutoDocker("receptor.pdb","database.sdf","config.txt","path-to-vina-executable")
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