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Checkin #5

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Commits on Jul 29, 2021

  1. 🚧 get imports to run in environment

    Henry committed Jul 29, 2021
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  2. 🐛 pdb list or potential keys. use potential keys 

    - avoid key-errors due to change of loop units
- changed input (to be committed in a next step)
- plot is still gibberish
    Henry committed Jul 29, 2021
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  3. ✨ add changes of David: residual potentials 

    dict with
 - key as comb. of pos. and resdidual
 - value: surface potential
    Henry committed Jul 29, 2021
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  4. 🎨 add data and shift to line by line processing

    Henry committed Jul 29, 2021
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  5. Merge pull request #2 from hackathonismb/new_delphipot 

    combining the atoms pot to residues
    Henry authored Jul 29, 2021
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  6. 🚧 Visualize unique dist in DataFrame 

    - similarity DataFrame. Features are similarites/distances
- normalization can be added now vectorized
- only unique distances/similiarities, no self-correlation
    Henry committed Jul 29, 2021
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Commits on Jul 30, 2021

  1. 🚧 scripts to integrate

    Henry committed Jul 30, 2021
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  2. Merge branch 'main' into checkin

    Henry committed Jul 30, 2021
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  3. 🚧 Add David's latest changes

    Henry committed Jul 30, 2021
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  4. ✨ David's last figure, super fast;) 

    - old data file processing used
- new one has additional checks
    Henry committed Jul 30, 2021
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  5. 📝 update workflow notes 

    - notes after meeting
- start in this repository is provided in
list_pdb_files
    Henry committed Jul 30, 2021
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  6. 🚧 set up snakemake workflow for step1 

    - get potentials for further processing (step 1)
  in workflow described in bin/README.md
    Henry committed Jul 30, 2021
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Commits on Jul 31, 2021

  1. ✨ add switch to delphipot.js 

    - 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...
    Henry committed Jul 31, 2021
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  2. 🎨 format

    Henry committed Jul 31, 2021
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  3. 🚧 begin cleaning scripts 

    - get feedback from Mahita on logic
- think about output format
    Henry committed Jul 31, 2021
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Commits on Aug 1, 2021

  1. ✨ update data loading and selection of AGs 

    - create dictionary view of data
- add analysis for number of regions available
- select 180 AGs
- enlarge plot
    Henry committed Aug 1, 2021
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Commits on Aug 13, 2021

  1. 🎨 remove output

    enryh committed Aug 13, 2021
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  2. 🎨 autoformat file

    enryh committed Aug 13, 2021
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