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Identifying opportunities for late-stage C-H alkylation with in silico reaction screening and high-throughput experimentation

Python 4 3 Updated Sep 14, 2023

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Python 13 5 Updated Jul 5, 2023
Jupyter Notebook 249 30 Updated May 15, 2026

cloudGPT: One line to generate all cloud infrastructure

Python 45 6 Updated May 13, 2023

Supporting code for doi 10.1021/acs.jcim.0c01344

Jupyter Notebook 23 9 Updated Sep 10, 2022

Δ-QML for medicinal chemistry

Python 111 18 Updated May 5, 2025

Translating from Proteins to Ribonucleic Acids for Ligand-Binding Site Detection

Python 4 1 Updated May 27, 2022