davenlim18/chermit-extraction: Initial Public Release – Interpreting Biochemical Text with Language Models: A Machine Learning Framework for Reaction Extraction and Cheminformatic Validation
This is the first release of the codebase for: "Interpreting Biochemical Text with Language Models: A Machine Learning Framework for Reaction Extraction and Cheminformatic Validation" This release includes: SMILES conversion from chemical names using public databases Enzymatic reaction extraction from literature using GPT models Comparison and validation against the BRENDA database Generation of cheminformatics features (atom mapping, molecular fingerprints) Classification of reaction plausibility using machine learning models All Jupyter notebooks used in the study This release is archived on Zenodo with a DOI for citation.
Resource information
- Format
- zip
- Original repository
- 15428044
- DOI
- 10.5281/zenodo.15428044
- Credit basis
- Creators in Zenodo record metadata
- Access
- Open files available from the original Zenodo deposit
- Last checked
- Nov 5, 2026
- License
- cc-by-4.0
- Last record update
- Nov 5, 2026
About this resource
This is the first release of the codebase for: "Interpreting Biochemical Text with Language Models: A Machine Learning Framework for Reaction Extraction and Cheminformatic Validation" This release includes: SMILES conversion from chemical names using public databases Enzymatic reaction extraction from literature using GPT models Comparison and validation against the BRENDA database Generation of cheminformatics features (atom mapping, molecular fingerprints) Classification of reaction plausibility using machine learning models All Jupyter notebooks used in the study This release is archived on Zenodo with a DOI for citation.