Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
This is a specialized tool for computational chemists and biophysicists to work with molecular structures. You input molecular data, such as protein PDB files or molecular dynamics trajectories, to manipulate, analyze, and visualize molecules. This helps researchers in drug discovery or materials science perform tasks like preparing simulations or studying molecular interactions.
236 stars and 7,786 monthly downloads. Used by 1 other package. Available on PyPI.
Use this if you need to programmatically load, modify, analyze, and visualize molecular structures and simulation data.
Not ideal if you prefer graphical user interfaces for molecular visualization and manipulation, or if your primary need is general-purpose data analysis rather than specialized molecular work.
Stars
236
Forks
39
Language
Python
License
—
Category
Last pushed
Mar 26, 2026
Monthly downloads
7,786
Commits (30d)
0
Dependencies
12
Reverse dependents
1
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