Table 11 Analysis of a molecule for with and without stereochemical information
From: DECIMER 1.0: deep learning for chemical image recognition using transformers
| Molecules with stereochemical information | Molecules without stereochemical information | ||
|---|---|---|---|
| 01 | SMILES (canonical/isomric) | C1=CC2=C(C=C1C=O)C(C(O2)Br)Br | C1=CC2=C(C=C1C=O)[C@@H]([C@H](O2)Br)Br |
| SELFIES | [C][=C][C][=C][Branch1_1][Branch1_3][C][=C][Ring1][Branch1_2][C][=O][C][Branch1_1][Branch2_1][C][Branch1_1][Ring2][O][Ring1][Branch2_2][Br][Br] | [C][=C][C][=C][Branch1_1][Branch1_3][C][=C][Ring1][Branch1_2][C][=O][C@@Hexpl][Branch1_1][Branch2_1][C@Hexpl][Branch1_1][Ring2][O][Ring1][Branch2_2][Br][Br] | |
| Number of unique SELFIES tokens | 12 | 14 | |
| Depicted structure |
|
| |
| 02 | SMILES (canonical/isomeric) | CC1C(=C(N(N1)C)OC2CCC=CC2)C=NO | CC1C(=C(N(N1)C)OC2CCC=CC2)/C=N/O |
| SELFIES | [C][C][C][Branch2_2][Ring1][Ring2][=C][Branch1_1][Branch2_1][N][Branch1_1][Ring2][N][Ring1][Branch1_1][C][O][C][C][C][C][=C][C][Ring1][Branch1_2][C][=N][O] | [C][C][C][Branch2_2][Ring1][Ring2][=C][Branch1_1][Branch2_1][N][Branch1_1][Ring2][N][Ring1][Branch1_1][C][O][C][C][C][C][=C][C][Ring1][Branch1_2][/C][=N][/O] | |
| Number of unique SELFIES tokens | 11 | 13 | |
| Depicted Structure |
|
|