DESCRIPTORS

Virtual Computational Chemistry Laboratory

E-Dragon Groups of Indices Contributor

DRAGON descriptors

All molecular descriptors are subdivided into 20 logical blocks.

N	Group	Count
1	Constitutional descriptors	48
2	Topological descriptors	119
3	Walk and path counts	47
4	Connectivity indices	33
5	Information indices	47
6	2D autocorrelations	96
7	Edge adjacency indices	107
8	BCUT descriptors	64
9	Topological charge indices	21
10	Eigenvalue-based indices	44
11	Randic molecular profiles	41
12	Geometrical descriptors	74
13	RDF descriptors	150
14	3D-MoRSE descriptors	160
15	WHIM descriptors	99
16	GETAWAY descriptors	197
17	Functional group counts	121
18	Atom-centred fragments	120
19	Charge descriptors	14
20	Molecular properties	28+2*

*- ALOGPS logP and logS values are also calculated as two additional descriptors. See FAQ if you have questions. How to cite this applet? Are you looking for a new job in chemoinformatics?

E-Dragon Groups of Indices Contributor