SigmanGroup

Code and data for the paper: "A Predictive Betaine Organocatalyst Platform for Asymmetric 1,3-Dipolar-Cycloadditions Enabled by Interaction-Aware Modeling"

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

Statistical validation package (LOSO/LOCO cross-validation, one-hot identity baselines, Y-scrambling, random-descriptor null tests) for the site-selectivity and enantioselectivity MLR models describing Mn-catalyzed γ-lactonization of alkyl chains.

Updated version of the GetProperties script with parallelization

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

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