webLigandMPNN model assets

Browser-ready ONNX bundles for the unofficial webLigandMPNN port. These files were converted from checkpoints trained and released by the original dauparas/LigandMPNN authors. MurrellLab performed the web conversion and did not train the models.

Layout

models/ contains four LigandMPNN sequence models and the learned side-chain packer:

ligandmpnn_v_32_005_25
ligandmpnn_v_32_010_25 (default sequence model)
ligandmpnn_v_32_020_25
ligandmpnn_v_32_030_25
ligandmpnn_sc_v_32_002_16 (side-chain packer)

Each directory is a self-contained web bundle. manifest.json lists the files needed at runtime and records their sizes and SHA-256 hashes. Additional parity and validation JSON files document the conversion checks. catalog.json indexes every hosted file and its digest. No original PyTorch .pt checkpoint is included.

Provenance and licenses

upstream.lock.json pins upstream LigandMPNN revision 26ec57ac976ade5379920dbd43c7f97a91cf82de and records the original checkpoint hashes and source URLs without redistributing those checkpoint files. The LigandMPNN license is included in every bundle. The packing bundle also retains the Apache-2.0 license and notice for geometry derived from OpenFold constants.

See THIRD_PARTY_NOTICES.md and the source repository documentation for full attribution, validation scope, API usage, and scientific limitations.