README_CELL5.md

---
tags:
- kluyveromyces-marxianus
- cell5
- metabolomics
- compounds
- v10.0.0
---

# 🌌 Cell 5: Quantum Metabolomics & Compounds

This README documents the data collected by **Cell 5**, which runs in the isolated `cell5_metabolomics` config to prevent schema conflicts with Cells 1-4.

This dataset uses an **Extended Schema** (49 fields) to include detailed chemical properties.

## Statistics
- **Version**: v10.0.0
- **Total Records (All Runs)**: 417
- **RDKit Enabled (Last Run)**: ⚠️ No
- **Last Updated**: 2025-11-12

## Data Access

Data is separated into raw data (one 'train' split) and processed splits (train/val/test).

### 1. Load All Raw Data (Recommended)
```python
from datasets import load_dataset
dataset = load_dataset(
    "Milad96/Kluyveromyces-marxianus",
    name="cell5_metabolomics",
    data_dir="cell5_data",
    split="train" 
)
# (dataset contains 417 records)
```

### 2. Load Processed Splits
```python
from datasets import load_dataset
splits = load_dataset(
    "Milad96/Kluyveromyces-marxianus",
    name="cell5_metabolomics",
    data_dir="cell5_splits"
)
# splits['train'], splits['validation'], splits['test']
```

## Data Sources (All Runs)
| Collector Source | Category | Records |
| :--- | :--- | ---: |
| chembl | compound | 338 |
| uniprot | enzyme | 70 |
| kegg | compound | 7 |
| bigg | metabolic_model | 2 |

## Schema
This dataset uses an **Extended Schema** with 49 fields, including `cid`, `inchikey`, `canonical_smiles`, `molecular_weight`, etc.