GitHub Repository
health-universe/grabatomradius
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Extracts atoms within a radius from a PDB file. By default, all atoms in the PDB file are included in the calculation.

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Use Cases Limitations Evidence Owner's Insight

This app is able to retrieve the atom's radius via PDB files. Finding the atom radius can assist with Chemical and Molecular Modeling, Crystallography, Material Science, Chemical Reactions, Biomolecular Interactions, and Predicting Chemical Behavior.

Users may face constraints in fine-tuning atom selection based on criteria such as atom properties, residue types, or specific regions within the PDB file.

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

Try it out with the following PDB and inputs! https://www.rcsb.org/structure/3bv7 Radius:7, Coordinates: 13.863,26.129,19.407

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Warning: App may appear to work well but has not been peer reviewed.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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  • Drug Discovery & Development

Owner

Kinal Patel

Member since