https://github.com/chemkg/c3p

LLM-generated CHEBI classifiers
https://github.com/chemkg/c3p

artificial-intelligence chebi chemistry large-language-models monarch-initative obofoundry rdkit

Last synced: about 1 month ago
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LLM-generated CHEBI classifiers

• Host: GitHub
• URL: https://github.com/chemkg/c3p
• Owner: chemkg
• Created: 2024-10-31T02:25:18.000Z (12 months ago)
• Default Branch: main
• Last Pushed: 2025-08-23T20:14:11.000Z (about 2 months ago)
• Last Synced: 2025-08-30T07:03:08.495Z (about 1 month ago)
• Topics: artificial-intelligence, chebi, chemistry, large-language-models, monarch-initative, obofoundry, rdkit
• Language: Python
• Homepage: https://chemkg.github.io/c3p
• Size: 119 MB
• Stars: 8
• Watchers: 2
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
# C3PO: CHEBI Classification Programs Ontology

Learning classification programs to categorize SMILES strings into [CHEBI](https://www.ebi.ac.uk/chebi/) classes.

![logo](docs/assets/c3p-small.png)

- Documentation: [c3p docs](https://chemkg.github.io/c3p/)

- [Slides](https://docs.google.com/presentation/d/1VJvRptWu6FhTTmZGM4X3ymbxn9JwYPWDUp9djfMfDao/edit#slide=id.p)

## Usage

```bash

pip install c3p

c3p -x "CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N"

```

## Learning Programs

All code in Notebook

Example [generated programs](c3p/programs/)

## Guide to paper