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Support for neutral point mutation #98

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JohannesKarwou wants to merge 46 commits intomastercbc-univie/transformato:masterfrom support_point_mutationcbc-univie/transformato:support_point_mutationCopy head branch name to clipboard

+530-126

Commits

Commits on Nov 15, 2022

• improving parametr handling

  JohannesKarwou

  committed
  3a27d07

• Fix code style issues with Black

  lint-action

  committed
  2ec0e83

• supporting a first point mutation

  JohannesKarwou

  committed
  ea374e9

• Fix code style issues with Black

  lint-action

  committed
  ca092bb

• setting NGRP section to zero

  JohannesKarwou

  committed
  dc19d70

• Merge branch 'support_point_mutation' of github.com:wiederm/transformato into support_point_mutation

  JohannesKarwou

  committed
  f647c16

• Fix code style issues with Black

  lint-action

  committed
  4763c89

• minor comments

  JohannesKarwou

  committed
  8d9c0ca

• Merge branch 'support_point_mutation' of github.com:wiederm/transformato into support_point_mutation

  JohannesKarwou

  committed
  5745122

Commits on Nov 16, 2022

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

  JohannesKarwou

  committed
  d1d06e8

• Merge branch 'parameter_handling' of github.com:wiederm/transformato into parameter_handling

  JohannesKarwou

  committed
  d0b390e

• Fix code style issues with Black

  lint-action

  committed
  99fe889

• removing ligand1 and ligand2 from parameterset

  JohannesKarwou

  committed
  bc0908f

• Fix code style issues with Black

  lint-action

  committed
  bcbafc3

Commits on Nov 17, 2022

• extending function to work with asfe

  JohannesKarwou

  committed
  19a022c

• strange merge conflict

  JohannesKarwou

  committed
  c657551

Commits on Nov 25, 2022

• assure that only chain A is mutated

  JohannesKarwou

  committed
  04a2beb

• Fix code style issues with Black

  lint-action

  committed
  87c5850

Commits on Nov 27, 2022

• Merge branch 'support_point_mutation' into parameter_handling

  JohannesKarwou

  authored
  89ae17f

• Fix code style issues with Black

  lint-action

  committed
  33e4d6a

• Merge pull request #100 from wiederm/parameter_handling

  Show description for 96b5ab9
  JohannesKarwou

  authored
  96b5ab9

• consider empty tlc for s2

  JohannesKarwou

  committed
  d0123f0

• Fix code style issues with Black

  lint-action

  committed
  d3c724b

Commits on Nov 28, 2022

• remove unnecessary print statements

  JohannesKarwou

  committed
  559f0c9

• comments + way of copying ligand specific files if necessary

  JohannesKarwou

  committed
  a19eda0

• Fix code style issues with Black

  lint-action

  committed
  aa1f3a0

Commits on Nov 29, 2022

• automatic common core transformation

  JohannesKarwou

  committed
  575ed84

• Fix code style issues with Black

  lint-action

  committed
  d821c88

• create again corrected psf for the tests

  JohannesKarwou

  committed
  0380568

• Merge branch 'support_point_mutation' of github.com:wiederm/transformato into support_point_mutation

  JohannesKarwou

  committed
  4d94b82

Commits on Jan 13, 2023

• Update mutate.py

  JohannesKarwou

  authored
  a536d96

• Update system.py

  JohannesKarwou

  authored
  92168a6

• Fix code style issues with Black

  lint-action

  committed
  2915b8c

Commits on Jan 16, 2023

• Update mutate.py

  JohannesKarwou

  authored
  5fb7353

• Fix code style issues with Black

  lint-action

  committed
  65bcaba

• handling of different residue names

  JohannesKarwou

  committed
  bd3a580

• Fix code style issues with Black

  lint-action

  committed
  bdc06b5

Commits on Jan 27, 2023

• avoid parameter changes for dummy atoms in last step

  JohannesKarwou

  committed
  aced89e

• Fix code style issues with Black

  lint-action

  committed
  8040e2b

Commits on Jan 30, 2023

• remove redundant and statement

  JohannesKarwou

  committed
  bd2abe9

• Merge branch 'support_point_mutation' of github.com:wiederm/transformato into support_point_mutation

  JohannesKarwou

  committed
  f7cc923

• remove unnecessary and statement

  JohannesKarwou

  committed
  10793e7

Commits on May 17, 2023

• compare only within tlc of mutation

  JohannesKarwou

  committed
  e7587ec

Commits on May 25, 2023

• adding addtional toppar file for modified nucleobases

  JohannesKarwou

  committed
  3acaaff

• Merge branch 'master' into support_point_mutation

  JohannesKarwou

  authored
  58191de

• Fix code style issues with Black

  lint-action

  committed
  5221929