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LKlight-grid v1.1.0 — Grid-accelerated CPU docking engine

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@LK-Studio1128 LK-Studio1128 released this 02 Sep 21:19
· 3 commits to main since this release
v1.1.0
1f3bfb0

LKlight-grid v1.1.0 — grid-accelerated CPU docking engine (Rust port of the LightDock GSO protocol).

  • Project release v1.1.0 (matches Cargo.toml). The core is the 4th-generation grid/GSO acceleration lineage of LKlight; the original engine is referred to as the original / all-pairs reference, not 'exact'.
  • 12 scoring functions (dfire/dfire2/dna/ddna/mj3h/pydock/cpydock/sd/pisa/sipper/tobi/vdw); all all-atom scorers grid-accelerated (vdw ~48x, dna ~19x, pydock ~15x, cpydock ~12x vs original).
  • Restraints/membrane run on the grid path; ANM keeps the original all-pairs path by design.
  • Portable single-file binaries: macOS (system-only), Windows (UCRT), Linux (static-pie). Verified acceptance logs in tests/acceptance/ (macOS/Windows/Linux).
  • 34/34 tests.

See README.md for usage.

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