Skip to main content

Table 1 Molecular descriptors of chemicals calculated by PyBioMed

From: PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions

Feature group

Features

Number of descriptors

Constitution

Molecular constitutional descriptors

30

Topology

Topological descriptors

35

Connectivity

Molecular connectivity indices

44

E-state

E-state descriptors

237

Bask

Bask descriptors

21

Burden

Burden descriptors

64

Kappa

Kappa shape descriptors

7

Autocorrelation

Moreau–Broto autocorrelation

32

Moran autocorrelation

32

Geary autocorrelation

32

Charge

Charge descriptors

25

Property

Molecular property

6

MOE-type

MOE-type descriptors

60

Pharmacophore

Chemically advanced template search (CATS)

150