Iris: Interactive all-in-one graphical validation of3Dprotein model iterations

Iris validation is a Python package created to represent comprehensive per-residue validation metrics for entire protein chains in a compact, readable and interactive view. These metrics can either be calculated by Iris, or by a third-party program such asMolProbity. We show that those parts of a protein model requiring attention may generate ripples across the metrics on the diagram, immediately catching the modeler's attention. Iris can run as a standalone tool, or be plugged into existing structural biology software to display per-chain model quality at a glance, with a particular emphasis on evaluating incremental changes resulting from the iterative nature of model building and refinement. Finally, the integration of Iris into theCCP4i2graphical user interface is provided as a showcase of its pluggable design.

Automated summary

Iris validation is a Python package designed to represent comprehensive per-residue validation metrics for protein chains in a compact and interactive way. It can be run as a standalone tool or integrated into existing structural biology software to quickly assess model quality, particularly focusing on incremental changes during model building and refinement. The integration of Iris into CCP4i2 graphical user interface showcases its pluggable design.