Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Atom-centred fragments

Molecular descriptors based on the counting of 120 atom-cantered fragments, as defined by Ghose-Crippen.

Some fragments are undefined by the authors.


RelNo

Symbol

Name

Class

References

1C-001CH3R / CH4atom-centred fragments

Viswanadhan, V.N., Ghose, A.K.,  
Revankar, G.R. & Robins, R.K.,
J. Chem. inf. Comput. Sci.,
(1989), 29,163-172.

2C-002CH2R2atom-centred fragments
3C-003CHR3atom-centred fragments
4C-004CR4atom-centred fragments
5C-005CH3Xatom-centred fragments
6C-006CH2RXatom-centred fragments
7C-007CH2X2atom-centred fragments
8C-008CHR2Xatom-centred fragments
9C-009CHRX2atom-centred fragments
10C-010CHX3atom-centred fragments
11C-011CR3Xatom-centred fragments
12C-012CR2X2atom-centred fragments
13C-013CRX3atom-centred fragments
14C-014CX4atom-centred fragments
15C-015=CH2atom-centred fragments
16C-016=CHRatom-centred fragments
17C-017=CR2atom-centred fragments
18C-018=CHXatom-centred fragments
19C-019=CRXatom-centred fragments
20C-020=CX2atom-centred fragments
21C-021#CHatom-centred fragments
22C-022#CR / R=C=Ratom-centred fragments
23C-023#CXatom-centred fragments
24C-024R--CH--Ratom-centred fragments
25C-025R--CR--Ratom-centred fragments
26C-026R--CX--Ratom-centred fragments
27C-027R--CH--Xatom-centred fragments
28C-028R--CR--Xatom-centred fragments
29C-029R--CX--Xatom-centred fragments
30C-030X--CH--Xatom-centred fragments
31C-031X--CR--Xatom-centred fragments
32C-032X--CX--Xatom-centred fragments
33C-033X--CH..Xatom-centred fragments
34C-034X--CR..Xatom-centred fragments
35C-035X--CX..Xatom-centred fragments
36C-036Al-CH=Xatom-centred fragments
37C-037Ar-CH=Xatom-centred fragments
38C-038Al-C(=X)-Alatom-centred fragments
39C-039Ar-C(=X)-Ratom-centred fragments
40C-040R-C(=X)-X / R-C#X / X-=C=Xatom-centred fragments
41C-041X-C(=X)-Xatom-centred fragments
42C-042X--CH..Xatom-centred fragments
43C-043X--CR..Xatom-centred fragments
44C-044X--CX..Xatom-centred fragments
45C-045undefinedatom-centred fragments
46H-046H attached to C0(sp3) no X attached to next Catom-centred fragments
47H-047H attached to C1(sp3) / C0(sp2)atom-centred fragments
48H-048H attached to C2(sp3) / C1(sp2) / C0(sp)atom-centred fragments
49H-049H attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)atom-centred fragments
50H-050H attached to heteroatomatom-centred fragments
51H-051H attached to alfa-Catom-centred fragments
52H-052H attached to C0(sp3) with 1X attached to next Catom-centred fragments
53H-053H attached to C0(sp3) with 2X attached to next Catom-centred fragments
54H-054H attached to C0(sp3) with 3X attached to next Catom-centred fragments
55H-055H attached to C0(sp3) with 4X attached to next Catom-centred fragments
56O-056alcoholatom-centred fragments
57O-057phenol / enol / carboxyl OHatom-centred fragments
58O-058O=atom-centred fragments
59O-059Al-O-Alatom-centred fragments
60O-060Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=Xatom-centred fragments
61O-061O--atom-centred fragments
62O-062undefinedatom-centred fragments
63O-063undefinedatom-centred fragments
64O-064undefinedatom-centred fragments
65O-065undefinedatom-centred fragments
66N-066Al-NH2atom-centred fragments
67N-067Al2-NHatom-centred fragments
68N-068Al3-Natom-centred fragments
69N-069Ar-NH2 / X-NH2atom-centred fragments
70N-070Ar-NH-Alatom-centred fragments
71N-071Ar-NAl2atom-centred fragments
72N-072RCO-N< / >N-X=Xatom-centred fragments
73N-073Ar2NH / Ar3N / Ar2N-Al / R..N..Ratom-centred fragments
74N-074R#N / R=N-atom-centred fragments
75N-075R--N--R / R--N--Xatom-centred fragments
76N-076Ar-NO2 / R--N(--R)--O / RO-NO2atom-centred fragments
77N-077Al-NO2atom-centred fragments
78N-078Ar-N=X / X-N=Xatom-centred fragments
79N-079undefinedatom-centred fragments
80N-080undefinedatom-centred fragments
81F-081F attached to C1(sp3)atom-centred fragments
82F-082F attached to C2(sp3)atom-centred fragments
83F-083F attached to C3(sp3)atom-centred fragments
84F-084F attached to C1(sp2)atom-centred fragments
85F-085F attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3)Xatom-centred fragments
86Cl-086Cl attached to C1(sp3)atom-centred fragments
87Cl-087Cl attached to C2(sp3)atom-centred fragments
88Cl-088Cl attached to C3(sp3)atom-centred fragments
89Cl-089Cl attached to C1(sp2)atom-centred fragments
90Cl-090Cl attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3)Xatom-centred fragments
91Br-091Br attached to C1(sp3)atom-centred fragments
92Br-092Br attached to C2(sp3)atom-centred fragments
93Br-093Br attached to C3(sp3)atom-centred fragments
94Br-094Br attached to C1(sp2)atom-centred fragments
95Br-095Br attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3)Xatom-centred fragments
96I-096I attached to C1(sp3)atom-centred fragments
97I-097I attached to C2(sp3)atom-centred fragments
98I-098I attached to C3(sp3)atom-centred fragments
99I-099I attached to C1(sp2)atom-centred fragments
100I-100I attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3)Xatom-centred fragments
101S-101undefinedatom-centred fragments
102S-102undefinedatom-centred fragments
103S-103undefinedatom-centred fragments
104S-104undefinedatom-centred fragments
105S-105undefinedatom-centred fragments
106S-106R-SHatom-centred fragments
107S-107R2S / RS-SRatom-centred fragments
108S-108R=Satom-centred fragments
109S-109R-SO-Ratom-centred fragments
110S-110R-SO2-Ratom-centred fragments
111S-111undefinedatom-centred fragments
112S-112undefinedatom-centred fragments
113S-113undefinedatom-centred fragments
114S-114undefinedatom-centred fragments
115S-115undefinedatom-centred fragments
116P-116R3-P=Xatom-centred fragments
117P-117X3-P=X (phosphate)atom-centred fragments
118P-118PX3 (phosphite)atom-centred fragments
119P-119PR3 (phosphine)atom-centred fragments
120P-120C-P(X)2=X (phosphonate)atom-centred fragments
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