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SWISS-MODEL / covid-19-Annotations-on-Structures

Mapping sequence data onto structures for the Covid-19 Biohackathon April 2020
https://github.com/virtual-biohackathons/covid-19-bh20/wiki/Annotations-on-Structures
MIT License
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[WIP] Scripts for generating structure-derived annotations #29

Closed Ninjani closed 4 years ago

Ninjani commented 4 years ago

Script to generate structure and elastic network model-derived annotations from PDB files

Ninjani commented 4 years ago

@mlgill Sure! How about something like: "A pipeline to create structure-derived annotations of the available covid-19 protein structures. The types of annotations produced are residue-level and include relative solvent accessibility, PCA and ENM-derived fluctuations, perturbation effectiveness and sensitivity, mechanical stiffness, and predicted hinge sites." (feel free to change any part of this!)

Also, I fixed the last thing in the README which was to output a file just listing the RMSD of each member of an ensemble to the reference structure.

Could you go ahead with the squash and merge? I'm not sure I know exactly how and may mess it up.

mlgill commented 4 years ago

I think your writeup is great. I believe that @gtauriello has to handle the squash / merge to this repo, but he can let me know if that is incorrect and if I should do it.

Thanks all!