Table 2.
Abbrv. | CDK descriptor name | Short description |
---|---|---|
MW | Weight | molecular weight |
VABC | VABC | volume descriptor |
nAtom | AtomCount | number of atoms |
nBond | BondCount | number of bonds |
nRotBond | RotatableBondsCount | number of rotatable bonds |
nAromBond | AromaticBondsCount | number of aromatic bonds |
nHBDon | HBondDonorCount | number of hydrogen bond donors |
nHBAcc | HBondAcceptorCount | number of hydrogen bond acceptors |
TPSA | TPSA | Topological Polar Surface Area |
XLogP | XLogP | prediction of logP based on the atom-type method called XLogP |
HybRatio | HybridizationRatio | fraction of sp3 carbons to sp2 carbons |