Table 1 Node feature definitions used in DiffPharma for ligands, proteins, hydrogen particles, and hydrophobic particles
Notation | Node Category | Possible Values |
|---|---|---|
\({h}_{{L}_{i}}\) | Ligand atom feature | C, N, O, F, P, S, Cl, Br, I, B, else |
\({h}_{{P}_{i}}\) | Protein atom feature | C, N, O, F, P, S, Cl, Br, I, B, else |
\({h}_{{H}_{i}}\) | Hydrogen atom feature | anchor, donor, acceptor |
\({h}_{{H}_{i}}\) | Hydrophobic atom feature | anchor, aromatic C, sp C, sp2 C(not aromatic), sp3 C, else |
