MolecularDiffusion.modules.models.ligandiff_multi¶
multi-LigandDiff support code.
Deliberately tiny. multi-LigandDiff’s network is not re-ported: the
already-integrated MolecularDiffusion.modules.models.ligandiff package is
imported unchanged and instantiated with ligand_group_node_nf=7, which
reproduces the released checkpoint’s shapes exactly (a strict=True
load_state_dict matches all 238 tensors – see
docs/model_integrations/ligandiff_multi/INTEGRATION_PLAN.md).
Only utils.py exists here, because models/ligandiff/utils.py’s
METAL_Z is a hard-coded 10-metal module constant that
ligand_groups_from_geometry reads with no override, and multi-LigandDiff
supports 20 metals. Editing that file is out of bounds for this integration.