Use KDTree instead of mdtraj.compute_contacts in _filter_unphysical_traj_masks to mitigate MemoryError and improve performance#158

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sarahnlewis merged 7 commits intomicrosoft:mainfrom

ahmedselim2017:main

Sep 26, 2025

Commits on Aug 14, 2025

use KDTree only for more than 100 residues when finding clashes
ahmedselim2017
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Commits on Sep 22, 2025