---
license: cc0-1.0
language:
- en
pretty_name: COCONUT (2026-10)
tags:
- chemistry
- natural-products
- molecular-structures
configs:
- config_name: full
  default: true
  data_files:
  - split: train
    path: data/*.parquet
---

# COCONUT: 2026-10 source-preserving mirror

This dataset contains **738,794 structure records** and **44 columns**
from the full COCONUT CSV export. It contains molecular structures and metadata,
not measured spectra. The source download page releases the data under CC0.

Source: [2026-10 full CSV archive](https://coconut.s3.uni-jena.de/prod/downloads/2026-10/coconut_csv-10-2026.zip).
See the [upstream download page](https://coconut.naturalproducts.net/download).

## Data and preprocessing

All source rows, columns, their order, and parsed CSV values are retained.
All columns use the string type, including numeric and boolean descriptors.
Empty cells remain empty strings. Pipe-delimited metadata remains source text.
No molecule standardization, stereochemistry removal, deduplication, or chemistry
filter is applied. `canonical_smiles` is the upstream representation, unchanged.
Cast descriptor columns explicitly when computing chemical-space statistics.

The `train` split holds the full collection. It is a storage convention, not a
scientific training split. No validation or test partition has been created.

```python
from datasets import load_dataset

dataset = load_dataset("structure-epflai/coconut", "full", split="train")
```

## Validation and provenance

Every parsed CSV value was compared with the generated Parquet value.
Unique source identifiers: 738,794; duplicate identifier rows: 0.
RDKit parsing was checked on the first 256 structures;
0 failed. This is a smoke check, not a full chemical audit.

`manifest.json` records source/output SHA-256 checksums, row counts, empty-cell
counts, software versions, and the source commit and conversion-script hash.
The original ZIP is retained under `source/`; the exact conversion script is
included as `collate_coconut.py`. Upstream descriptors and annotations have not
been independently verified. The CSV export is not the complete database SQL
dump, which also includes active/inactive records and relational data.

## Citation

Venkata Chandrasekhar et al. COCONUT 2.0: a comprehensive overhaul and curation
of the collection of open natural products database. Nucleic Acids Research.
https://doi.org/10.1093/nar/gkae1063