Table 2.
A set of descriptors used for building both classification and regression models.
| Num | Descriptor | Meaning |
|---|---|---|
| 1 | MolLogP | cLogP |
| 2 | TPSA | Topological polar surface area |
| 3 | NHOHCount | Number of N and O hydrogen donors |
| 4 | NOCount | Number of N and O hydrogen acceptors |
| 5 | NumHAcceptors | Number of hydrogen acceptors |
| 6 | NumHDonors | Number of hydrogen donors |
| 7 | NumRotatableBonds | Number of rotatable bonds |
| 8 | NumHeteroatoms | Number of heteroatoms |
| 9 | FractionCSP3 | Fraction of sp3 carbon atoms |
| 10 | BalabanJ | Topological connectivity index by Balaban |
| 11 | Chi0 | Topological connectivity index |
| 12 | Chi1 | Topological connectivity index |
| 13 | Chi3v | Topological connectivity index |
| 14 | Chi4v | Topological connectivity index |
| 15 | HallKierAlpha | Topological connectivity index by Kier-Hall |
| 16 | Kappa1 | Topological connectivity index |
| 17 | Kappa2 | Topological connectivity index |
| 18 | Kappa3 | Topological connectivity index |
| 19 | BertzCT | Topological connectivity index |
| 20 | NumAliphaticRings | Number of aliphatic rings |
| 21 | NumAromaticRings | Number of aromatic rings |
| 22 | NumAtoms | Number of atoms |
| 23 | MolWt | Molecular weight |
| 24 | MolMR | Calculated molecular refractivity |
| 25 | MaxPartialCharge | Maximum partial charge (Gasteiger) |
| 26 | MinPartialCharge | Minimum partial charge (Gasteiger) |
| 27 | MaxAbsPartialCharge | Maximum modulo partial charge (Gasteiger) |
| 28 | NumChiralCenters | Number of chiral atomic centers |