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Stars

science

6 repositories

active learning for accelerated high-throughput virtual screening

Jupyter Notebook 196 40 Updated Jun 15, 2024

Predicting tandem mass spectra from molecules

Jupyter Notebook 117 25 Updated Dec 7, 2025

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Jupyter Notebook 180 55 Updated Sep 18, 2023

Images for the MicroLab

Shell 2 1 Updated Oct 11, 2025

Python framework for creating, editing, and running Noisy Intermediate-Scale Quantum (NISQ) circuits.

Python 4,803 1,160 Updated Dec 18, 2025