From: SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer
Items | Molecule 1 | Molecule 2 |
---|---|---|
The real-world image derived from the literature | ||
Manual-labeled SMILES | CNC1 = CC(= NC(= N1)C2 = CC = CC = C2)N3CCC(CC3)C(= O)NCC4 = CC = CC = C4C(F)(F)F | C2 = CC1 = CC(= CC = C1N = C2)CN4C3 = NC(= NC = C3N = N4)C5 = CN(CCO)N = C5 |
Predicted SMILES from the real-world image | CNC1 = CC(= NC(= N1)C2 = CC = CC = C2)N3CCC(CC3)C(= O)NCC4 = CC = CC = C4C(F)(F)F | C2 = CC1 = CC(= CC = C1N = C2)CN4C3 = NC(= NC = C3N = N4)C5 = CN(CCO)N = C5 |
Generated image from manual-labeled SMILES by CDK | ||
Predicted SMILES from the generated image | CNC1 = CC(= NC(= N1)C2 = CC = CC = C2)N3CCC(CC3)C(= O)NCC4 = CC = CC = C4C(F)(F)F | C2 = CC1 = CC(= CC = C1N = C2)CN4C3 = NC(= NC = C3N = N4)C5 = CN(CCO)N = C5 |