liofoil/copuladock

CopulaDock HiQBind 5K Compact Docking Graphs 本仓库发布 HiQBind 5K operational cohort 的四种 docking baseline pose 图。每个 system 是一个 protein–ligand pair；每个 docking pose 对应一张 graph。所有目录均使用相同的 gnncp_compact_v1 reader/schema，可通过 CompactGraphDataset 按需恢复 PyTorch Geometric Data。 baseline compact 目录 system pose graph shard tensor 数据量 DiffDock diffdock_full_v1 4,979 97,988 98 48.2 GiB AutoDock Vina autodock_vina_full_v1 4,887 85,824 88 43.0 GiB MedusaGraph medusagraph_full_v2 4… See the full description on the dataset page: https://huggingface.co/datasets/liofoil/copuladock.

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