Molecular descriptors no longer supported

A few molecular descriptors of Dragon 5.5 are no longer supported by the actual version 6.0, since the atom weighting scheme based on the electrotopological states is no longer implemented or for overlapping with other molecular descriptors.

 

Dragon 5.5 descriptors no longer provided by Dragon 6.0.

ID 5.5

Symbol

Definition

Block

6

Ss

sum of Kier-Hall electrotopological states

constitutional descriptors

10

Ms

mean electrotopological state

constitutional descriptors

79

RHyDp

reciprocal hyper-distance-path index

topological descriptors

82

Rww

reciprocal hyper-detour index

topological descriptors

179

SRW01

self-returning walk count of order 01

walk and path counts

438

ESpm01u

Spectral moment 01 from edge adj. matrix

edge adjacency indices

453

ESpm01x

Spectral moment 01 from edge adj. matrix weighted by edge degrees

edge adjacency indices

468

ESpm01d

Spectral moment 01 from edge adj. matrix weighted by dipole moments

edge adjacency indices

483

ESpm01r

Spectral moment 01 from edge adj. matrix weighted by resonance integrals

edge adjacency indices

1107

L1s

1st component size directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1108

L2s

2nd component size directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1109

L3s

3rd component size directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1110

P1s

1st component shape directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1111

P2s

2nd component shape directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1112

G1s

1st component symmetry directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1113

G2s

2st component symmetry directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1114

G3s

3st component symmetry directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1115

E1s

1st component accessibility directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1116

E2s

2nd component accessibility directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1117

E3s

3rd component accessibility directional WHIM index / weighted by atomic electrotopological states

WHIM descriptors

1123

Ts

T total size index / weighted by atomic electrotopological states

WHIM descriptors

1129

As

A total size index / weighted by atomic electrotopological states

WHIM descriptors

1132

Gs

G total symmetry index / weighted by atomic electrotopological states

WHIM descriptors

1138

Ks

K global shape index / weighted by atomic electrotopological states

WHIM descriptors

1144

Ds

D total accessibility index / weighted by atomic electrotopological states

WHIM descriptors

1150

Vs

V total size index / weighted by atomic electrotopological states

WHIM descriptors

1546

U-045

undefined

atom-centred fragments

1581

U-080

undefined

atom-centred fragments

1606

U-105

undefined

atom-centred fragments

1614

U-113

undefined

atom-centred fragments

1615

U-114

undefined

atom-centred fragments