├── .gitignore ├── README.md ├── baseline_and_eval ├── eval │ ├── eval_metric.py │ ├── eval_moledit.py │ ├── eval_molopt.py │ └── eval_molund.py ├── evaluator.py ├── logs │ ├── RCR │ │ └── ether0.json │ ├── add │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── delete │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── drd │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── fg_samples │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── fs │ │ └── ether0.json │ ├── gsk │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── jnk │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── logp │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── mech_task1 │ │ └── ether0.json │ ├── mech_task2 │ │ └── ether0.json │ ├── murcko_scaffold │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── mutated │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── permutated │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── qed │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── retro │ │ └── ether0.json │ ├── ring_count │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── ring_system_scaffold │ │ ├── claude3.7.json │ │ └── ether0.json │ ├── solubility │ │ ├── claude3.7.json │ │ └── ether0.json │ └── sub │ │ ├── claude3.7.json │ │ └── ether0.json ├── moledit_eval_demo.ipynb ├── molopt_eval_demo.ipynb ├── molund_eval_demo.ipynb ├── oracle │ ├── drd2_current.pkl │ ├── fpscores.pkl │ ├── gsk3b_current.pkl │ └── jnk3_current.pkl ├── rxn_eval_demo.ipynb └── rxnutils.py └── figures ├── chemcot-distribution.png ├── chemcotbench-intro.png ├── crop_dataview.pdf ├── datapipeline.png └── readme.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/IDEA-XL/ChemCoTBench/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/IDEA-XL/ChemCoTBench/HEAD/README.md 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