Enamine's Biginelli reaction data

This repository contains Enamine's Biginelli reaction data, both raw and curated, as part of the Supplementary Information for the paper "Predicting Reactivity and Reaction Yields in Parallel Synthesis: Meeting of Expectations and Reality". Three reaction outcome prediction models, developed on these datasets, with associated files and descriptions, are available on the project's GitHub. Detailed descriptions of the datasets, curation procedures, modeling protocols, and evaluation workflows are provided in the associated publication and Supplementary Information. The datasets reflect real experimental data generated under practical synthetic conditions. As such, they may include experimental variability, noise, and uncertainty that are relevant to the conclusions of the study. The models are provided for research and reproducibility purposes. Their applicability outside the chemical space and experimental context described in the paper is not guaranteed.