Table 2.
The list of molecular fingerprints covered by ChemDes
| Type of molecular fingerprints | The origin of algorithm |
|---|---|
| FP2 fingerprints | A |
| FP3 fingerprints | A |
| FP4 fingerprints | A, B |
| MACCS fingerprints | A, B, C, D, E, F |
| Daylight-type fingerprints | B |
| E-state fingerprints | B, C, D, E |
| Atom Paris fingerprints | B, D, E |
| Torsions fingerprints | B, D |
| Morgan fingerprints | B, D |
| CDK fingerprints | C, E |
| Pubchem fingerprints | C, E |
| CDK extended fingerprints | C, E |
| Klekota-Roth fingerprints | C, E |
| GraphOnly fingerprints | C, E |
| Hybridization fingerprints | C |
| Substructure fingerprints | C, E |
| RDK fingerprints | D |
| Layered fingerprints | D |
| Pattern fingerprints | D |
| Klekota-Roth fingerprint count | E |
| Substructure fingerprint count | E |
| 2D atom pairs count | E |
| Othersa | F |
A, B, C, D, E, F stands for Pybel, Chemopy, CDK, RDKit, PaDEL, and jCompoundMapper, respectively
aFingerprints from jCompoundMapper: DFS, ASP, AP2D, AT2D, AP3D, AT3D, CATS2D, CATS3D, PHAP2POINT2D, PHAP3POINT2D, PHAP2POINT3D, PHAP3POINT3D, ECFP, ECFPVariant, LSTAR, SHED, RAD2D, RAD3D, MACCS