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