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health-universe/centerofmass
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Calculates the weighted center of mass for structures in a PDB file. All atoms in the PDB file are included in the calculation.

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Use Cases Limitations Evidence Owner's Insight

This app calculates the center of mass for ligands and proteins. This is helpful for structural analysis, determining biological function, molecular docking or drug design, and visualization.

The app compatibility with different PDB file formats, versions, or variations in atomic coordinate representations could impact its ability to handle diverse datasets accurately.

Based on the GitHub: https://github.com/rasbt/protein-science?tab=readme-ov-file#substructure-alignment-using-openeye-oechem-rmsd.

Atomic mass units are considered for the weighted center of mass calculation, a list of those atomic weights can be found at http://en.wikipedia.org/wiki/List_of_elements

Try it out with this PDB: https://www.rcsb.org/structure/1mb

Stable

Warning: App may appear to work well but has not been peer reviewed. Not intended for clinical use. Use with caution.


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Owner

Kinal Patel

Member since