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Re-implement rigid body docking #41

Merged
merged 17 commits into from
Jul 29, 2021
Merged

Re-implement rigid body docking #41

merged 17 commits into from
Jul 29, 2021

Commits on Jul 26, 2021

  1. Update .gitignore

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  2. add cns protocols for rigidbody

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  3. refactor topology

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  4. move generic cns functions

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  5. implement rigidbody docking

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  6. add rigidbody examples

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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  7. adapt scoring to refactored topology

    @rvhonorato
    rvhonorato committed Jul 26, 2021
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Commits on Jul 27, 2021

  1. clean unused cns scripts for rigidbody

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  2. rename module

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  3. propagate renaming

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  4. refactor to use relative files

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  5. implement docking with ambig restraints

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  6. add multiple functions to add restraints

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  7. cleaning

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  8. move generate_topology to correct location

    @rvhonorato
    rvhonorato committed Jul 27, 2021
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  9. keep prepare_run modular

    @joaomcteixeira
    joaomcteixeira committed Jul 27, 2021
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Commits on Jul 29, 2021

  1. Merge pull request #2 from joaomcteixeira/41comments 

    Comments on `prepare_run` for rigdock
    @rvhonorato
    rvhonorato authored Jul 29, 2021
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