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Refactor OE charging #478

Merged
merged 5 commits into from
Aug 9, 2021
Merged

Refactor OE charging #478

merged 5 commits into from
Aug 9, 2021

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maxentile
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To avoid increasing code duplication when adding a runtime assertion that AM1CCC and AM1BCC are consistent (related to #353), this PR extracts two repeated code fragments into functions:

  • Extracts the code fragment used to convert a molecule from RDKit to OE, consolidating 4 duplicates
  • Extracts the code fragment used to apply a specified OE charge model to an RDKit molecule, consolidating 3 duplicates (ignoring a 4th near-duplicate)

@maxentile maxentile requested review from proteneer and badisa August 5, 2021 00:09
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@badisa badisa left a comment

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🚀

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@proteneer proteneer left a comment

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LGTM!

@maxentile maxentile merged commit fd606d3 into master Aug 9, 2021
@maxentile maxentile deleted the refactor-oe-charges branch August 9, 2021 17:30
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3 participants