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computational-chemistryresearch
autodock-vina-docking
Molecular docking with AutoDock Vina via Python API. Receptor/ligand preparation (Meeko + RDKit), grid box setup, docking execution, pose extraction, binding energy analysis, and batch virtual screening. Use for protein-ligand docking and hit identification.
maintainer
jaechang-hits
اپ ڈیٹ ہوا 2/18/2026
اسٹارز
93
فورکس
12
quick start
Installation and usage
Molecular docking with AutoDock Vina via Python API. Receptor/ligand preparation (Meeko + RDKit), grid box setup, docking execution, pose extraction, binding energy analysis, and batch virtual screening. Use for protein-ligand docking and hit identification.
انسٹالیشن
$ install --globalskills.sh
استعمال
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use autodock-vina-docking