Software
AlchemyA set of shell scripts to download a PDB file and the electron density data to analyze localized difference density around metals. This is a placeholder for a Python version that can identify incorrect metal modeliing, identifying when too light a metal is modeled, and distinguishing between too heavy a metal or partial occupancy. The script was used in the paper "Assessing Metal Ion Assignment Accuracy in Protein Data Bank Models via Elemental Spectroscopy" - Edward H. Snell, Geoffrey W. Grime, Samuel M. Webb, Catia Costa, M. Elizabeth Snell, John F. Hunt, Liang Tong, Gaetano T. Montelione, Rachel Zigweid, Bart L. Staker, Peter J. Myler, and Elspeth F. Garman - submitted (2026).
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