Table 1 Examples of Encodings
From: jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints
Encoding | Eq.a | c paramb | Pattern produced by f |
|---|---|---|---|
DFS | 4 | 0 | C.2-N.3-C.3:1, C.3-C.2-N.3:1, C.3-N.3-C.3:1, C.3-N.3:1, C.2-C.3-N.3:1, C.3-C.3-N.3:1, ... |
ASP | 5 | 1 | N.3-C.3 = O.1:1, C.1-C.3-N.3:1, C.2-N.3:1, C.2-N.3-C.3:1, C.3-C.2-N.3:1, C.3-N.3:1, ... |
AP2D | 6 | 2 | N.3-1-C.2:1, N.3-1-C.3:1, N.3-2-C.2:1, N.3-2-C.1:1, N.3-2-C.3:1, O.1-2-N.3:1 |
AT2D | 7 | 3 | C.2-2-N.3-1-C.3-1:1, N.3-2-C.2-2-C.2-1:1, N.3-2-C.2-2-C.3-2:1, ... |
CATS2D | 8 | 6 | 0:5, 2:2, 3:4, ... |
PHAP2POINT2D | 9 | 8 | A-2-A:1, L-2-A:1, N-2-A:1 |
PHAP3POINT2D | 10 | 9 | A-2-A-2-L-2:1, A-2-A-2-L-2:1, ... |
SHED | 11 | 14 | AA:2.8, AL:3.596, AN:2.872, ... |
ECFP | - | 12 | [*]N([*])C(= O)C:1, [*] = C([*])N(C[*])C([*])[*]:1, [*]N([*])[*]:1, ... |
RAD2D | 12 | 15 | 0[N]1[C C C]:1, 0[N]1[C C C]2[C C C C O]:1 |
LSTAR | 13 | 13 | [N.3-C.2, N.3-C.3, N.3-C.3]:1, [N.3-C.2-C.3, N.3-C.3-C.1, N.3-C.3-C.2, N.3-C.3-C.3, N.3-C.3 = O.1]:1 |
AP3D | 14 | 4 | N.3-1-C.2:1, N.3-1-C.3:1, N.3-2-C.1:1, N.3-2-C.2:1, N.3-2-C.3:1, O.1-2-N.3:1 |
AT3D | 15 | 5 | C.3-1-O.1-2-N.3-1:1, O.1-2-C.1-2-N.3-2:1, C.2-2-C.2-2-N.3-1:1, ... |
CATS3D | 16 | 7 | 0:5, 2:2, 3:4, ... |
PHAP2POINT3D | 17 | 10 | A-2-A:1, L-2-A:1, N-2-A:1 |
PHAP3POINT3D | 18 | 11 | A-2-A-2-L-2:1, A-2-L-2-A-2:1, L-2-A-2-A-2:1 |
RAD3D | 19 | 16 | 0[N.3]1[C.2 C.3 C.3]2[C.1 C.2 C.3 C.3 O.1]:1, 0[N.3]1[C.2 C.3 C.3]:1 |