“python-bindings”的搜索结果

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.

中文简介正在准备中。当前显示原文说明。

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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