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Adding druglikeness calculators and associated tests #18

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merged 1 commit into from
Sep 18, 2024

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mcnaughtonadm
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Closes #5

This PR adds the following druglikeness calculators:

  • Lipinski
  • Ghose
  • Veber

These 3 will suffice to begin with, but we will look to add Muegge, Egan, and Bioavailability later.

@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 5736c28 into main Sep 18, 2024
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@mcnaughtonadm mcnaughtonadm deleted the druglikeness branch September 18, 2024 01:45
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Tool Category: Druglikeness
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