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feat(docking): flexible docking opt #5 #16

Merged
merged 9 commits into from
Jul 31, 2023
Merged

feat(docking): flexible docking opt #5 #16

merged 9 commits into from
Jul 31, 2023

Commits on Jul 19, 2023

  1. Merge pull request #10 from jyaacoub/main 

    merge feat extraction changes
    @jyaacoub
    jyaacoub authored Jul 19, 2023
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Commits on Jul 26, 2023

  1. Merge pull request #14 from jyaacoub/main 

    Merge into docking
    @jyaacoub
    jyaacoub authored Jul 26, 2023
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Commits on Jul 27, 2023

  1. fix(train_test): naming overlap 

    model class doesnt make sense since multiple options include the same class but with different hyparams.
    @jyaacoub
    jyaacoub committed Jul 27, 2023
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  2. fix(docking): formatted -s argstring for prep_flex 

    See #5
    @jyaacoub
    jyaacoub committed Jul 27, 2023
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  3. fix(docking): -f flag for prep_conf.py

    @jyaacoub
    jyaacoub committed Jul 27, 2023
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  4. fix(docking): argparse -f for prep_conf

    @jyaacoub
    jyaacoub committed Jul 27, 2023
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Commits on Jul 28, 2023

  1. chore(docking): prep for run11 

    Fix paths and set flexible option
    @jyaacoub
    jyaacoub committed Jul 28, 2023
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Commits on Jul 31, 2023

  1. fix(docking): prep continue if error occurs 

    To prevent an early error from stopping the prep of all future pdbs
    @jyaacoub
    jyaacoub committed Jul 31, 2023
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  2. fix(docking): path issues in multi_dock.sh

    @jyaacoub
    jyaacoub committed Jul 31, 2023
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