Registry of MDAnalysis Toolkits (MDAKits)
- The MDAKit registry contains a list of all MDAKits which have been added to this repository. The aim of this registry is to:
Inform members of the community about existing MDAKits
Provide sufficient details to allow others to use and potentially participate in the development of the MDAKits
Provide information about the current state of the MDAKits and how they interact with the latest versions of MDAnalysis
Each of the MDAKits in the following table links to a page with more details about what the MDAKits do, how they can be installed and how to participate in their development.
MDAKit |
Keywords |
Authors |
CI badges |
---|---|---|---|
water, hydrogenbonds, MSD |
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ensemble, similarity, covariance, PCA |
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similarity, paths, metrics |
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transport properties, molecular dynamics |
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pKa, protein |
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SASA, FreeSASA, ShrakeRupley, LeeRichards |
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MD simulations, Protein-ligand analysis, flask-based webserver, visualization, openmm, rdkit, nglview |
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spyrmsd, RMSD, symmetry-corrected RMSD, drug discovery |
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lipids, membranes |
lilyminium |
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OpenMM, Reporters |
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membranes, molecular dynamics, nanodomains, microdomains, machine learning |
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transformations, TUI |
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pores, ion channels, transporters, HOLE |
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Surface analysis, Intrinsic properties |
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drug-design, cheminformatics, molecular-dynamics |
Cédric Bouysset |
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membranes, curvature, molecular dynamics |
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command line interface, molecular-dynamics |
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chemistry, electrolytes, solvation structure |
orionarcher, hmacdope, laurlee, IAlibay |
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2D, visualization, jupyter notebook, ipywidgets, rdkit, display |
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structure analysis, conformation checks |
IAlibay |
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Molecular Dynamics, Confined Systems |
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Lipids, Lipids order parameters, SCD, Lipid metrics, Lipid study |
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clustering, machine-learning, algorithms, molecular-dynamics, protein-refinement |
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streaming, trajectory, zarr, h5md, hdf5, AWS S3 Buckets, Google Cloud Buckets, Azure Blob Storage, Azure Data Lake |
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protein, structure, helix |