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Support for neutral point mutation #98

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wants to merge 46 commits into from
Closed

Support for neutral point mutation #98

wants to merge 46 commits into from

Commits on Nov 15, 2022

  1. improving parametr handling

    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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  2. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 15, 2022
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  3. supporting a first point mutation

    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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  4. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 15, 2022
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  5. setting NGRP section to zero

    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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  6. Merge branch 'support_point_mutation' of github.com:wiederm/transform… 

    …ato into support_point_mutation
    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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  7. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 15, 2022
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  8. minor comments

    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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  9. Merge branch 'support_point_mutation' of github.com:wiederm/transform… 

    …ato into support_point_mutation
    @JohannesKarwou
    JohannesKarwou committed Nov 15, 2022
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Commits on Nov 16, 2022

  1. paramters which are used by tf are now written out to toppar.st

    @JohannesKarwou
    JohannesKarwou committed Nov 16, 2022
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  2. Merge branch 'parameter_handling' of github.com:wiederm/transformato … 

    …into parameter_handling
    @JohannesKarwou
    JohannesKarwou committed Nov 16, 2022
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  3. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 16, 2022
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  4. removing ligand1 and ligand2 from parameterset

    @JohannesKarwou
    JohannesKarwou committed Nov 16, 2022
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  5. Fix code style issues with Black

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    lint-action committed Nov 16, 2022
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Commits on Nov 17, 2022

  1. extending function to work with asfe

    @JohannesKarwou
    JohannesKarwou committed Nov 17, 2022
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  2. strange merge conflict

    @JohannesKarwou
    JohannesKarwou committed Nov 17, 2022
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Commits on Nov 25, 2022

  1. assure that only chain A is mutated

    @JohannesKarwou
    JohannesKarwou committed Nov 25, 2022
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  2. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 25, 2022
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Commits on Nov 27, 2022

  1. Merge branch 'support_point_mutation' into parameter_handling

    @JohannesKarwou
    JohannesKarwou authored Nov 27, 2022
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  2. Fix code style issues with Black

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    lint-action committed Nov 27, 2022
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  3. Merge pull request #100 from wiederm/parameter_handling 

    Parameter handling
    @JohannesKarwou
    JohannesKarwou authored Nov 27, 2022
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  4. consider empty tlc for s2

    @JohannesKarwou
    JohannesKarwou committed Nov 27, 2022
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  5. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 27, 2022
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Commits on Nov 28, 2022

  1. remove unnecessary print statements

    @JohannesKarwou
    JohannesKarwou committed Nov 28, 2022
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  2. comments + way of copying ligand specific files if necessary

    @JohannesKarwou
    JohannesKarwou committed Nov 28, 2022
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  3. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 28, 2022
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Commits on Nov 29, 2022

  1. automatic common core transformation

    @JohannesKarwou
    JohannesKarwou committed Nov 29, 2022
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  2. Fix code style issues with Black

    @lint-action
    lint-action committed Nov 29, 2022
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  3. create again corrected psf for the tests

    @JohannesKarwou
    JohannesKarwou committed Nov 29, 2022
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  4. Merge branch 'support_point_mutation' of github.com:wiederm/transform… 

    …ato into support_point_mutation
    @JohannesKarwou
    JohannesKarwou committed Nov 29, 2022
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Commits on Jan 13, 2023

  1. Update mutate.py

    @JohannesKarwou
    JohannesKarwou authored Jan 13, 2023
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  2. Update system.py

    @JohannesKarwou
    JohannesKarwou authored Jan 13, 2023
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  3. Fix code style issues with Black

    @lint-action
    lint-action committed Jan 13, 2023
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Commits on Jan 16, 2023

  1. Update mutate.py

    @JohannesKarwou
    JohannesKarwou authored Jan 16, 2023
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  2. Fix code style issues with Black

    @lint-action
    lint-action committed Jan 16, 2023
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  3. handling of different residue names

    @JohannesKarwou
    JohannesKarwou committed Jan 16, 2023
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  4. Fix code style issues with Black

    @lint-action
    lint-action committed Jan 16, 2023
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Commits on Jan 27, 2023

  1. avoid parameter changes for dummy atoms in last step

    @JohannesKarwou
    JohannesKarwou committed Jan 27, 2023
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  2. Fix code style issues with Black

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    lint-action committed Jan 27, 2023
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Commits on Jan 30, 2023

  1. remove redundant and statement

    @JohannesKarwou
    JohannesKarwou committed Jan 30, 2023
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  2. Merge branch 'support_point_mutation' of github.com:wiederm/transform… 

    …ato into support_point_mutation
    @JohannesKarwou
    JohannesKarwou committed Jan 30, 2023
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  3. remove unnecessary and statement

    @JohannesKarwou
    JohannesKarwou committed Jan 30, 2023
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Commits on May 17, 2023

  1. compare only within tlc of mutation

    @JohannesKarwou
    JohannesKarwou committed May 17, 2023
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Commits on May 25, 2023

  1. adding addtional toppar file for modified nucleobases

    @JohannesKarwou
    JohannesKarwou committed May 25, 2023
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  2. Merge branch 'master' into support_point_mutation

    @JohannesKarwou
    JohannesKarwou authored May 25, 2023
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  3. Fix code style issues with Black

    @lint-action
    lint-action committed May 25, 2023
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