Iris: Interactive all‐in‐one graphical validation of 3D protein model iterations |
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Authors: | William Rochira Jon Agirre |
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Affiliation: | 1. Department of Chemistry, York Structural Biology Laboratory, University of York, York UK |
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Abstract: | 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 as MolProbity. 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 the CCP4i2 graphical user interface is provided as a showcase of its pluggable design. |
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Keywords: | graphics interactive model building plugin Python validation |
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