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added 13 commits
July 29, 2021 11:47
- avoid key-errors due to change of loop units - changed input (to be committed in a next step) - plot is still gibberish
dict with - key as comb. of pos. and resdidual - value: surface potential
combining the atoms pot to residues
- similarity DataFrame. Features are similarites/distances - normalization can be added now vectorized - only unique distances/similiarities, no self-correlation
- old data file processing used - new one has additional checks
- notes after meeting - start in this repository is provided in list_pdb_files
- get potentials for further processing (step 1) in workflow described in bin/README.md
- produce either residual or surface potentials - add more "help" to delphipot.js script - add surface potential creation to snakemake - idea: best would be to adapt the js.script to write to disk to avoid repeated downloads and invocations of the node script...
added 3 commits
July 31, 2021 18:30
- get feedback from Mahita on logic - think about output format
- create dictionary view of data - add analysis for number of regions available - select 180 AGs - enlarge plot
added 2 commits
August 13, 2021 11:56
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@MendesMarcus I updated the delphipot.js script with a switch and some help text.
Could you update the script further from this latest version?