IDEA-AI4S/ChemCoTBench

Tasks mol_und fg-level fg_count.json 100 samples across 38 different functional groups detection ring_count.json 20 samples, 9 types of ring unit scaffold-level Murcko_scaffold.json 40 samples, using MurckoScaffold extraction ring_system_scaffold.json 60 samples, extract ring system as scaffolds SMILES-level equivalence.json 50 samples, each smiles -> mutate -> permutate, mutated smiles differs from original smiles 50 samples, each smiles -> permutate… See the full description on the dataset page: https://huggingface.co/datasets/IDEA-AI4S/ChemCoTBench.

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