Table 1 Summary of the molecular descriptors provided by the current PyL3dMD package, with the number of descriptors within each descriptor set and type

3D Topological/

Connectivity: set1

• 3D Topology descriptors [13, 44, 45]

• 3D Connectivity indices [45,46,47,48,49,50,51,52]

18

9

Geometric: set2

• Dipole moment [53]

• Inertia index [13, 54]

• Gyration index [13, 55]

• Gravitation index [13, 56]

• Molecular volume [13, 57]

• Shadow indices [13]

• Plane of best fit score [58]

• Miscellaneous [13, 59,60,61,62,63,64,65,66,67]

4

16

15

6

2

3

2

41

GETAWAY: set3

• GETAWAY [25, 68]

697

CPSA: set4

• CPSA [69, 70]

30

WHIM: set5

• WHIM [71,72,73,74]

112

Miscellaneous: set6

• 3D RDF descriptors [75]

• 3D-MoRSE [76, 77]

• 3D Moreau-Broto autocorrelation [78]

• 3D Moran autocorrelation [78]

• 3D Geary autocorrelation [78]

240

240

210

210

210

Property: all

• Density (system property) [79]

1