galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
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new tool for aligning and comparing PDB structures #171

Closed thepineapplepirate closed 2 months ago

thepineapplepirate commented 3 months ago

This tool can be used to align different protein structures and compute their alpha carbon RMSDs. As Galaxy continues to expand its tool set of protein structure prediction software (such as AlphaFold2, ColabFold, and even quantum computing methods), this will allow users to compare their models with experimental structures, or other models.

bgruening commented 3 months ago

The lint is failing unfortunately.

bgruening commented 2 months ago

step 3 if you are interested: https://usegalaxy-eu.github.io/posts/2020/08/22/three-steps-to-galaxify-your-tool/