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Add protonation functions#99

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jonwzheng wants to merge 5 commits intov1.0/devxiaoruiDong/RDMC:v1.0/devfrom add_protonation_functionsxiaoruiDong/RDMC:add_protonation_functionsCopy head branch name to clipboard

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Commits on May 31, 2024

• working version of uncharge_mol

  jonwzheng

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  f37913a

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• clean up uncharge_mol code with more rigorous check for implicit vs explicit H

  jonwzheng

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  8e9f0fd

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Commits on Jun 4, 2024

• add sub-functions related to protonation (de/protonate_at_site, check is_implicit) and unit test for uncharge_mol

  jonwzheng

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  578f05b

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• Add code and test for checking if mol is symmetric to a substructure

  jonwzheng

  committed
  2058cdb

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• added hint typing for protonation functs

  jonwzheng

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  7d20e94

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