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Add rotamer libraries for phosphorated residues and functions to preserve original sidechains #29

Merged
merged 23 commits into from
Jul 25, 2023
Merged

Add rotamer libraries for phosphorated residues and functions to preserve original sidechains #29

merged 23 commits into from
Jul 25, 2023

Commits on Oct 2, 2022

  1. add phosphorated residues

    @Oufan75
    Oufan75 committed Oct 2, 2022
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  2. add phosphorated residues

    @Oufan75
    Oufan75 committed Oct 2, 2022
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  3. clean files & update readme

    @Oufan75
    Oufan75 committed Oct 2, 2022
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  4. update readme

    @Oufan75
    Oufan75 committed Oct 2, 2022
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  5. update readme

    @Oufan75
    Oufan75 committed Oct 2, 2022
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  6. update readme

    @Oufan75
    Oufan75 committed Oct 2, 2022
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Commits on Oct 3, 2022

  1. include coulomb energy

    @Oufan75
    Oufan75 committed Oct 3, 2022
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Commits on Oct 4, 2022

  1. update readme

    @Oufan75
    Oufan75 committed Oct 4, 2022
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  2. update readme

    @Oufan75
    Oufan75 committed Oct 4, 2022
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Commits on Oct 5, 2022

  1. correct angle bin

    @Oufan75
    Oufan75 committed Oct 5, 2022
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  2. correct angle bin

    @Oufan75
    Oufan75 committed Oct 5, 2022
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Commits on Oct 22, 2022

  1. add options to retain sidechains read in

    @Oufan75
    Oufan75 committed Oct 22, 2022
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  2. correct fix resid reading

    @Oufan75
    Oufan75 committed Oct 22, 2022
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Commits on Jan 12, 2023

  1. fixes pdb segid and adds support for exhaustive mode

    @Oufan75
    Oufan75 committed Jan 12, 2023
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Commits on Jun 23, 2023

  1. compatible with residue idx from > 1 start

    @Oufan75
    Oufan75 committed Jun 23, 2023
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  2. compatible with residue idx from > 1 start

    @Oufan75
    Oufan75 committed Jun 23, 2023
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  3. compatible with residue idx from > 1 start

    @Oufan75
    Oufan75 committed Jun 23, 2023
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Commits on Jun 25, 2023

  1. remove added sidechains only for parts to be processed

    @Oufan75
    Oufan75 committed Jun 25, 2023
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  2. remove added sidechains only for parts to be processed

    @Oufan75
    Oufan75 committed Jun 25, 2023
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  3. remove added sidechains only for parts to be processed; increase vdw … 

    …restraint
    @Oufan75
    Oufan75 committed Jun 25, 2023
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Commits on Jun 26, 2023

  1. add verbose flag

    @Oufan75
    Oufan75 committed Jun 26, 2023
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Commits on Jul 12, 2023

  1. Merge branch 'master' into master

    @Oufan75
    Oufan75 authored Jul 12, 2023
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Commits on Jul 25, 2023

  1. bug fixes to allow code to run

    @JerryJohnsonLee
    JerryJohnsonLee committed Jul 25, 2023
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