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README.md
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→ Graph reconstruction → canonical SMILES
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The model outputs a molecular graph G = (A, B) where:
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- A = {(
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- B — pairwise bond types (none, single, double, triple, aromatic, wedge, dash)
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## Training
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→ Graph reconstruction → canonical SMILES
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```
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The model outputs a molecular graph \\(G = (A, B)\\) where:
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- \\(A = \{(l_i, x_i, y_i)\}\\) — atom SMILES labels with 2D image coordinates
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- \\(B\\) — pairwise bond types (none, single, double, triple, aromatic, wedge, dash)
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## Training
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