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Atom Types Used to Derive Pair Potentials to train SVR-KB
| Atom type |
Location | Description | Atom type |
Location | Description |
|---|---|---|---|---|---|
| C.3 | P/L | C (sp3) | O.2 | P/L | O (sp2) and S (sp2) |
| C.2 | P/L | C (sp2) | O.co2 | P/L | O (carboxylate & phosphate) |
| C.ar | P/L | C (aromatic) | P.3 | P/L | P (sp3), S (sulfoxide & sulfone) |
| C.cat | P/L | C (guanidium) | S.3 | P/L | S (sp3) |
| N.4 | P/L | N (sp3) | Met | P | All metals |
| N.am | P/L | N (amide) | F | L | F |
| N.pl3 | P/L | N (trigonal planar) | Cl | L | Cl |
| N.2 | P/L | N (aromatic) | Br | L | Br and I |
| O.3 | P/L | O (sp3) |
