18. Atom-centred fragments
Definition
Relevant descriptors
Atom-centred fragment descriptors based on the counting of 120 atom-cantered fragments, as defined by Ghose-Crippen.
| No. | Descriptor |
| 1 | CH3R / CH4 |
| 2 | CH2R2 |
| 3 | CHR3 |
| 4 | CR4 |
| 5 | CH3X |
| 6 | CH2RX |
| 7 | CH2X2 |
| 8 | CHR2X |
| 9 | CHRX2 |
| 10 | CHX3 |
| 11 | CR3X |
| 12 | CR2X2 |
| 13 | CRX3 |
| 14 | CX4 |
| 15 | =CH2 |
| 16 | =CHR |
| 17 | =CR2 |
| 18 | =CHX |
| 19 | =CRX |
| 20 | =CX2 |
| 21 | #CH |
| 22 | #CR / R=C=R |
| 23 | #CX |
| 24 | R--CH--R |
| 25 | R--CR--R |
| 26 | R--CX--R |
| 27 | R--CH--X |
| 28 | R--CR--X |
| 29 | R--CX--X |
| 30 | X--CH--X |
| 31 | X--CR--X |
| 32 | X--CX--X |
| 33 | R--CH..X |
| 34 | R--CR..X |
| 35 | R--CX..X |
| 36 | Al-CH=X |
| 37 | Ar-CH=X |
| 38 | Al-C(=X)-Al |
| 39 | Ar-C(=X)-R |
| 40 | R-C(=X)-X / R-C#X / X=C=X |
| 41 | X-C(=X)-X |
| 42 | X--CH..X |
| 43 | X--CR..X |
| 44 | X--CX..X |
| 45 | H attached to C0(sp3) no X attached to next C |
| 46 | H attached to C1(sp3) / C0(sp2) |
| 47 | H attached to C2(sp3) / C1(sp2) / C0(sp) |
| 48 | H attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) |
| 49 | H attached to heteroatom |
| 50 | H attached to alpha-C |
| 51 | H attached to C0(sp3) with 1X attached to next C |
| 52 | H attached to C0(sp3) with 2X attached to next C |
| 53 | H attached to C0(sp3) with 3X attached to next C |
| 54 | H attached to C0(sp3) with 4X attached to next C |
| 55 | alcohol |
| 56 | phenol / enol / carboxyl OH |
| 57 | =O |
| 58 | Al-O-Al |
| 59 | Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X |
| 60 | O-- |
| 61 | R-O-O-R |
| 62 | Al-NH2 |
| 63 | Al2-NH |
| 64 | Al3-N |
| 65 | Ar-NH2 / X-NH2 |
| 66 | Ar-NH-Al |
| 67 | Ar-NAl2 |
| 68 | RCO-N< / >N-X=X |
| 69 | Ar2NH / Ar3N / Ar2N-Al / R..N..R |
| 70 | R#N / R=N- |
| 71 | R--N--R / R--N--X |
| 72 | Ar-NO2 / R--N(--R)--O / RO-NO |
| 73 | Al-NO2 |
| 74 | Ar-N=X / X-N=X |
| 75 | N+ (positively charged) |
| 76 | R-SH |
| 77 | R2S / RS-SR |
| 78 | R=S |
| 79 | R-SO-R |
| 80 | R-SO2-R |
