3 skills · sorted by relevance
Modify, build, test, debug, and contribute to NVIDIA cuOpt (C++/CUDA, Python, server, CI). Use for solver internals, PRs, DCO, and code conventions.
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Modify, build, test, debug, and contribute to NVIDIA cuOpt (C++/CUDA, Python, server, CI). Use for solver internals, PRs, DCO, and code conventions.
The English summary is being prepared. Showing the original description.
smina molecular docking CLI. AutoDock Vina fork with customizable scoring functions, native SDF/MOL2/PDB ligand input, autoboxing, local energy minimization, and per-atom score breakdowns. Pipeline: receptor PDBQT prep -> ligand prep (RDKit/OpenBabel) -> dock via autobox or explicit grid -> rescore/minimize with custom scoring -> rank poses by affinity. Choose smina over Vina when you need custom scoring terms (--custom_scoring), local optimization of an existing pose (--local_only), per-atom contributions (--atom_term_data), or SDF/MOL2 ligands without manual PDBQT conversion. For unknown binding sites use diffdock; for the Python-bindings/Vinardo workflow use autodock-vina-docking.
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