JJKK1212/3d-syntree-multidataset
3D-SynTree Verified Production Dataset This dataset contains verified retrosynthetic molecular design trajectories derived from CrossDocked2020 paired with the Enamine 3D-Diversity building-block catalog. Splits Summary: Train Samples: 2194 (1 shards) Validation Samples: 286 (1 shards) Test Samples: 328 (1 shards) Target Pockets: Staged in targets/ for Stage 2 RL & docking benchmarking. Verified Schema: Every sample is a certified real-structure… See the full description on the dataset page: https://huggingface.co/datasets/JJKK1212/3d-syntree-multidataset.
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