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XpongeCPP
XpongeCPP には yuhaosimba から収集した 3 個の skills があり、リポジトリ単位の職業カバレッジとサイト内 skill 詳細ページを表示します。
このリポジトリの skills
Use when modifying XpongeCPP C++ core, Python bindings, topology, force-field parsing, solvation, assign, or SPONGE export code. Enforces Xponge parity-first implementation, flat C++ data structures, strict safety checks, and no ad-hoc topology rules.
Use when migrating, extending, or testing XpongeCPP Assign and Amber GAFF atom typing against original Xponge, especially for mol2 inputs, AssignRule parity, ring markers, bond markers, and 100-molecule validation sets.
Use when planning or executing migration of an Xponge workflow into XpongeCPP, especially Amber protein-ligand-solvent workflows such as 1KV2+B96. Provides the parity checklist, baseline procedure, implementation order, and acceptance criteria.