associated scripting used to generate and apply the Bidentate N-Donor Ligand Library (BNNY)

correlate rates of OA and XAT of aryl and alkyl substrates with XEC yield.

Updated version of the GetProperties script with parallelization

The updated Kraken workflow

This repository contains scripts for high-throughput generation, optimization, and featurization of TSs and catalytic cycle intermediates, along with scripts for MLR and active learning modeling and Excel spreadsheets with input data.

automated collection and processing of molecular properties from Gaussian jobs

Acquires vendor information and SMILES from PubChem by matching InChI Key

Optimized structures and modeling notebooks used in the thioetherification modeling project