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XpongeCPP
XpongeCPP에는 yuhaosimba에서 수집한 skills 3개가 있으며, 저장소 수준 직업 범위와 사이트 내 skill 상세 페이지를 제공합니다.
이 저장소의 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.