MolecularDiffusion.modules.models.diffpharma¶
DiffPharma: pocket- and pharmacophore-conditioned 3D ligand diffusion.
Port of https://github.com/…/DiffPharma (DiffSBDD lineage). Three parallel EGNN graphs (ligand+pocket, ligand+H-bond particles, ligand+hydrophobic particles) fused every layer; only the ligand is noised.