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Martini3-IDP#647

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csbrasnett wants to merge 18 commits intomastermarrink-lab/vermouth-martinize:masterfrom idp-go-ssmarrink-lab/vermouth-martinize:idp-go-ssCopy head branch name to clipboard

+5,622-7

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Commits on Nov 4, 2024

• Overwrite cgsecstruct assignment in IDRs

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  4b21391

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• remove cross go bonds

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  csbrasnett

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  db6722e

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• fixing tests

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  4591a61

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• removed superfluous variable from dssp

  csbrasnett

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  3ebabba

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Commits on Nov 22, 2024

• Merge branch 'marrink-lab:master' into idp-go-ss

  csbrasnett

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  4bf7810

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Commits on Jan 9, 2025

• add Martini3-IDP forcefield

  csbrasnett

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  c510ef3

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• change .gitignore back

  csbrasnett

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  92d21f6

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• add test to make sure secondary structure gets changed in disordered regions

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  f4f61ea

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Commits on Jan 28, 2025

• Merge branch 'master' into idp-go-ss

  csbrasnett

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  cf44b5d

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• made requested changes

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  b5a4b6d

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Commits on Jan 29, 2025

• corrected condition in martinize2 to generate ss_sequence string

  csbrasnett

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  e5ef2c0

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• correct test

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  cddf4eb

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• add test case if idr regions but no secstruct.

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Commits on Jan 31, 2025

• Merge branch 'master' into idp-go-ss

  csbrasnett

  authored
  44941d6

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• write out cg_ss if assignment changed in any molecule.

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  d01a03d

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• correct detection of changed cgsecstruct in martinize

  csbrasnett

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  e553fc3

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• make sure meta attribute not given if idr cg_ss is already C, otherwise confusing message is written

  csbrasnett

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  72e8ade

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• added test for checking if cgsecstruct is already correct

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  008a4f0

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