Table 10.

Molecular descriptors calculated by PaDEL.

Descriptor Type	Descriptor ID	Class
AcidicGroupCount	nAcid	2D
ALOGP	ALogP, ALogP2, AMR	2D
APol	apol	2D
Aromatic atoms count	naAromAtom	2D
Aromatic bonds count	nAromBond	2D
Atom count	nAtom, nHeavyAtom, nH, nB, nC, nN, nO, nS, nP, nF, nCl, nBr, nI	2D
BasicGroupCount	nBase	2D
BondCount	nBonds, nBonds2, nBondsS, nBondsS2, nBondsS3, nBondsD, nBondsD2, nBondsT, nBondsQ	2D
BPol	bpol	2D
Carbon types	C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3	2D
HBondAcceptorCount	nHBAcc, nHBAcc2, nHBAcc3, nHBAcc_Lipinski	2D
HBondDonorCount	nHBDon, nHBDon_Lipinski	2D
LargestChain	nAtomLC	2D
LargestPiSystem	nAtomP	2D
LongestAliphaticChain	nAtomLAC	2D
MannholdLogP	MLogP	2D
McGowanVolume	McGowan_Volume	2D
MLFER	MLFER_A, MLFER_BH, MLFER_BO, MLFER_S, MLFER_E, MLFER_L	2D
Ring count	nRing, n3Ring, n4Ring, n5Ring, n6Ring, n7Ring, n8Ring, n9Ring, n10Ring, n11Ring, n12Ring, nG12Ring, nFRing, nF4Ring, nF5Ring, nF6Ring, nF7Ring, nF8Ring, nF9Ring, nF10Ring, nF11Ring, nF12Ring, nFG12Ring, nTRing, nT4Ring, nT5Ring, nT6Ring, nT7Ring, nT8Ring, nT9Ring, nT10Ring, nT11Ring, nT12Ring, nTG12Ring	2D
Rotatable bonds count	nRotB	2D
Rule of five	LipinskiFailures	2D
Topological polar surface area	TopoPSA	2D
van der Waals volume	VABC	2D
Weight	MW	2D
XLogP	XLogP	2D
Charged partial surface area	PPSA-1, PPSA-2, PPSA-3, PNSA-1, PNSA-2, PNSA-3, DPSA-1, DPSA-2, DPSA-3, FPSA-1, FPSA-2, FPSA-3, FNSA-1, FNSA-2, FNSA-3, WPSA-1, WPSA-2, WPSA-3, WNSA-1, WNSA-2, WNSA-3, RPCG, RNCG, RPCS, RNCS, THSA, TPSA, RHSA, RPSA	3D
Moment of inertia	MOMI-X, MOMI-Y, MOMI-Z, MOMI-XY, MOMI-XZ, MOMI-YZ, MOMI-R	3D
Pubchem fingerprint	Hierarchal element counts Rings in a canonic Extended Smallest Set of Smallest Rings (ESSSR) ring set Simple atom pairs Simple atom nearest neighbours Detailed atom neighbourhoods Simple SMARTS patterns Complex SMARTS patterns	fingerprint
Substructure fingerprint	-	fingerprint
Substructure fingerprint count	-