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Adding medicinal chemistry calculators and associated tests. #19

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merged 1 commit into from
Sep 18, 2024

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mcnaughtonadm
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@mcnaughtonadm mcnaughtonadm commented Sep 18, 2024

Closes #6

This PR adds the following:

  • PAINS Filter
  • Brenk Filter
  • Zinc Filter
  • Leadlikeness Filter
  • Synthetic Accessibility calculator

and associated tests.

@mcnaughtonadm mcnaughtonadm linked an issue Sep 18, 2024 that may be closed by this pull request
@mcnaughtonadm mcnaughtonadm self-assigned this Sep 18, 2024
@mcnaughtonadm mcnaughtonadm added the enhancement New feature or request label Sep 18, 2024
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Merging

@mcnaughtonadm mcnaughtonadm merged commit be69fc2 into main Sep 18, 2024
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@mcnaughtonadm mcnaughtonadm deleted the medicinal branch September 18, 2024 22:03
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Tool Category: Medicinal Chemistry
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