Learning classification programs to categorize SMILES strings into CHEBI classes.
See Slides
pip install c3p
c3p -x "CC1=CC=C(C=C1)C1=C(C#N)C2=NC3=CC=CC=C3N2C(N)=C1C#N"All code in Notebook
Example generated programs
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LLM-generated CHEBI classifiers
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