mqcomplab/MDANCE
MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
This tool helps structural biologists and computational chemists analyze massive molecular dynamics (MD) simulation datasets. It takes raw conformational data (like atomic coordinates over time) from your simulations and rapidly groups similar molecular structures, revealing important biological states and transformation pathways. This allows researchers to quickly extract meaningful insights from their simulation results, even with terabytes of data.
109 stars. Available on PyPI.
Use this if you need to efficiently cluster very large molecular dynamics simulation trajectories to identify key molecular conformations, understand conformational changes, or predict native protein structures.
Not ideal if your primary need is not molecular dynamics simulation analysis, or if you are working with small datasets where traditional clustering methods are already sufficiently fast.
Stars
109
Forks
10
Language
Python
License
MIT
Category
Last pushed
Feb 17, 2026
Commits (30d)
0
Dependencies
5
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