Table 7 Comparison of the different molecule representations: SMILES, SELFIES, and DeepSMILE
From: Probabilistic generative transformer language models for generative design of molecules
Tokenizer | Atom-level |
|---|---|
SMILES | C O c 1 c c c c c 1 O C ( = O ) O c 1 c c c c c 1 O C |
DeepSMILES | C O c c c c c c 6 O C = O ) O c c c c c c 6 O C |
SELFIES | [C] [N] [C] [Branch1] [C] [P] [C] [C] [Ring1] [=Branch1] |
Tokenizer | SmilesPE |
SMILES | COc1ccccc1 O C(=O)O c1ccccc1 OC |
DeepSMILES | CO cccc cc 6 OC =O) O cccc cc 6 OC |