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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
更新于 2/18/2026
星标
93
分支
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.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use autodock-vina-docking