C3PO: CHEBI Classification Programs Ontology

Learning classification programs to categorize SMILES strings into CHEBI classes.

• Documentation: c3p docs
• Slides

Usage

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

Guide to paper