Code

Custom molname#634

Code

Merged

pckroon merged 8 commits intomastermarrink-lab/vermouth-martinize:masterfrom custom-molnamemarrink-lab/vermouth-martinize:custom-molnameCopy head branch name to clipboardNov 18, 2024

+17-11

Commits

Commits on Oct 28, 2024

• add -name flag to allow for custom naming of input molecules

  csbrasnett

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  2a534f3

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• remove -go-moltype argument. virtual go site atoms now inherit their names from the molecule name. Go pipeline merges all molecules anyway, so retaining individual molecule names shouldn't matter.

  csbrasnett

  committed
  2dd0a19

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• update names in integration tests for go models

  csbrasnett

  committed
  dd72bba

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• fix test failures

  csbrasnett

  committed
  93a59ba

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• add new reference itps

  csbrasnett

  committed
  73a1cf4

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• redid tests to fix and ensure coverage

  csbrasnett

  committed
  b4f3d14

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Commits on Oct 30, 2024

• Merge branch 'marrink-lab:master' into custom-molname

  csbrasnett

  authored
  bc68554

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Commits on Nov 18, 2024

• Merge branch 'marrink-lab:master' into custom-molname

  csbrasnett

  authored
  7632f6d

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