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Fix issue #347 #361

Merged
merged 1 commit into from
Oct 29, 2024
Merged

Fix issue #347 #361

merged 1 commit into from
Oct 29, 2024

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lohedges
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This PR closes #347 by allowing the Antechamber acdoctor mode to be disabled via a kwarg when using BioSimSpace.Parameters.gaff/gaff2, or via BioSimSpace.Parameters.parameterise.

I'll re-trigger the CI once the Sire development packages have finished building.

@noahharrison64: Tagging you in so that you can test.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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noahharrison64 commented Oct 28, 2024

Testing on my side looks good: can confirm this branch allows the successful parsing of acdoctor = False as a keyword arg to the gaff2 parameterisation function. Doing so sets -dr no in the antechamber command and allows for parameterisation of molecules with unusual valences that antechamber may not be set up to handle (negatively charged nitrogens in my use case)

Thanks @lohedges

@lohedges lohedges merged commit ba07e40 into devel Oct 29, 2024
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@lohedges lohedges deleted the fix_347 branch October 29, 2024 11:22
lohedges added a commit that referenced this pull request Oct 29, 2024
lohedges added a commit that referenced this pull request Oct 29, 2024
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Negatively charged nitrogen parameterisation
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