遇见数据集

A fraction sp3 floor removes every aryl hydrocarbon receptor reference ligand; a plane-of-best-fit floor removes only the rigid agonists

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Zenodo2026-08-01 更新2026-08-02 收录
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Data and code underlying "A fraction sp3 floor removes every aryl hydrocarbonreceptor reference ligand; a plane-of-best-fit floor removes only the rigidagonists". - AHR_P9_REFERENCE_PANEL_RESOLUTION.csv - the twelve reference ligands with PubChem CIDs and canonical SMILES.- AHR_reference_panel_descriptors_and_filters.csv - computed descriptors and the per-compound outcome against every criterion (the matrix underlying Figure 3).- AHR_P5_summary.json — [descríbelo tú en una línea].- Figure1_Fsp3.png, Figure2_PBF_vs_Fsp3.png, Figure3_filter_matrix.png - the three figures as published.- Table1_descriptors.png, Table2_PBF_ensemble.png - the two tables as published.- make_figures_and_tables.py — the script that generates them. Descriptors computed with RDKit 2026.03.4.

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Zenodo
创建时间:
2026-07-31
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