Skip to main content

Advertisement

TableĀ 2 The list of molecular fingerprints covered by ChemDes

From: ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

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
  1. A, B, C, D, E, F stands for Pybel, Chemopy, CDK, RDKit, PaDEL, and jCompoundMapper, respectively
  2. aFingerprints from jCompoundMapper: DFS, ASP, AP2D, AT2D, AP3D, AT3D, CATS2D, CATS3D, PHAP2POINT2D, PHAP3POINT2D, PHAP2POINT3D, PHAP3POINT3D, ECFP, ECFPVariant, LSTAR, SHED, RAD2D, RAD3D, MACCS