MolecularDiffusion.modules.models.ligandiff

LigandDiff architecture port (JCTC 2024, https://github.com/lgd6/LigandDiff).

Regenerates one ligand of a 3D transition-metal complex while keeping the metal and the remaining ligands fixed. A continuous 3D DDPM (EDM) over coordinates + an 8-wide heavy-atom one-hot, denoised by a GVP network wrapped in egnn.Dynamics.

Ported verbatim from the target repo’s src/ (commit b89b423), minus the egnn_dynamics backbone branch, the training loop, the CLI and the RDKit/molSimplify metric stack – see docs/model_integrations/ligandiff/INTEGRATION_PLAN.md.

Submodules