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RDKitConverter improvements#4082

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richardjgowers merged 9 commits intoMDAnalysis:developMDAnalysis/mdanalysis:developfrom cbouy:rdkitconverter-improvementscbouy/mdanalysis:rdkitconverter-improvementsCopy head branch name to clipboardMay 26, 2023

+112-137

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Commits on Mar 19, 2023

• chore: formatting

  cbouy

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  7b66761

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• refactor: move cation charges dict outside of function

  cbouy

  committed
  86681c7

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• fix: improve heavy atom sorting

  cbouy

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  f3e61fd

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• tests: add previously failing molecules now passing

  cbouy

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  02a75ae

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• refactor: make standardization reactions reachable

  cbouy

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  ae0405e

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• refactor: use RunReactantInPlace to apply standardization reactions

  cbouy

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  8a58e60

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• chore: update changelog

  cbouy

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  8486bcd

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Commits on Mar 29, 2023

• Merge branch 'develop' into rdkitconverter-improvements

  cbouy

  authored
  dc5f92a

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Commits on May 26, 2023

• Merge branch 'develop' into rdkitconverter-improvements

  richardjgowers

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  65601de

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