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README.md

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+---
+license: mit
+language:
+- en
+tags:
+- chemistry
+- host-guest
+- supramolecular
+- cucurbituril
+- cb7
+- molecular-features
+pretty_name: SAMPL4 CB[7] Guest Features
+size_categories:
+- n<1K
+configs:
+- config_name: default
+  data_files:
+  - split: test
+    path: sampl4_features.csv
+---
+
+# SAMPL4-FEAT
+
+Physics- and docking-derived feature table for the **14 CB[7] (cucurbit[7]uril) guest molecules**
+of the [SAMPL4 host–guest blind prediction challenge](https://pubmed.ncbi.nlm.nih.gov/24459881).
+
+Each row is one guest, identified by molecular name, InChIKey, and SMILES, followed by a set of
+normalized interpretable scores (`S_*`) and the raw physics/docking descriptors they are derived from.
+
+## Columns (40)
+
+**Identity (3)**
+- `name` — common name of the guest
+- `inchikey` — standard InChIKey
+- `smiles` — protonated SMILES used for docking
+
+**Normalized scores (13)** — `S_*` in `[0, 1]`
+`S_charge`, `S_hydrophobic`, `S_rigidity`, `S_desolvation`, `S_packing`, `S_occupancy`,
+`S_shape`, `S_conformer_diversity`, `S_boltzmann_concentration`, `S_portal`, `S_accessibility`,
+`S_orientation`, `S_bad`
+
+**Raw physics / docking descriptors (24)**
+`DockingScore`, `Pose_Energy`, `Distance_to_Cavity_Center`, `Distance_to_Portal`,
+`Insertion_Depth`, `Packing_Coefficient`, `Occupancy`, `Hydrophobic_Occupancy`,
+`Shape_Complementarity`, `Steric_Clash`, `Guest_CB7_Min_Distance`, `Pose_RMSD_to_Template`,
+`Portal_Compatibility`, `Positive_Center_to_Portal_Distance`, `Positive_Center_Orientation`,
+`Charge_Accessibility`, `Portal_Facing_Accessibility`, `HBond_Count`, `HBond_Geometry`,
+`Carbonyl_Oxygen_Contact_Count`, `Hydrophobic_Contact`, `Polar_Contact_Penalty`,
+`Bad_Group_Portal_Exposure`, `Desolvation_Penalty`
+
+## Guests (14)
+
+1-Adamantylamine · 2-Norbornylamine (exo) · 2-Norbornylamine (endo) · Cyclooctylamine ·
+3-Hydroxy-1-adamantylamine · Isoborneolamine · Cycloheptylamine · Cyclohexylamine ·
+Neopentylamine · p-Xylylenediamine · 1-(2-Aminoethyl)piperazine · trans-1,2-Diaminocyclohexane ·
+4-Aminocyclohexanol (trans) · 6-Amino-1-hexanol
+
+## Usage
+
+```python
+from datasets import load_dataset
+
+ds = load_dataset("SupraBench/SAMPL4-FEAT", split="test")
+print(ds[0]["name"], ds[0]["inchikey"], ds[0]["DockingScore"])
+```
+
+## Citation
+
+Muddana, H. S., et al. *The SAMPL4 host–guest blind prediction challenge: an overview.*
+J. Comput. Aided Mol. Des. (2014). https://pubmed.ncbi.nlm.nih.gov/24459881