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Conformational Ensemble Python Packages

Python packages with the GitHub topic conformational-ensemble. Sorted by monthly downloads, with stars and forks.
mooreneural
lacuna-pockets

Finds cryptic binding pockets that are invisible in a single static structure. Generates a conformational ensemble, detects pockets in every conformer, clusters them into transient sites, and ranks them. Seconds on a CPU, no GPU required. Emits docking-ready Boltz constraints and AutoDock Vina boxes.

2K 87 15
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