Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties

<p>This repository contains materials for the paper, "Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties", published in <a href="https://onlinelibrary.wiley.com/doi/10.1002/minf.202300249">Molecular Informatics.</a></p> <p>`data.zip` contains vocabulary and dataset files for identifying chemical vocabularies and key chemical words associated with protein ligand binding. &nbsp;</p> <p>`results.zip` comprises outputs specific to vocabularies and datasets, as well as various related statistics.</p> <p>&nbsp;</p> <p>&nbsp;</p>