README_CELL5.md

metadata

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)

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

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.