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qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.

Python 45 15 Updated Nov 10, 2025

Scripts for paper on Apo/Holo Pairs

Shell 8 Updated Sep 15, 2022

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Python 6,323 1,935 Updated Nov 3, 2025