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. 2019 Jul 26;36(1):160–168. doi: 10.1093/bioinformatics/btz538

Table 2.

Ligand-based molecular descriptors

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