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feat: improvements to docking tools #169

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feat: improvements to docking tools #169

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@sg-s sg-s commented Mar 21, 2025 •
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changes

  • ability to provide user with a SDF of all ligands that have been docked
  • when viewing docking results, output should include user-supplied properties
  • ability to filter SDF so that we only get structures for some list of smiles strings
  • up-to-date changelog
  • ability to limit the number of rows shown by show_ligands
  • docs update showing users how to visualize protein in Complex

@sg-s sg-s requested a review from a team as a code owner March 21, 2025 23:34
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checkmarx-do commented Mar 21, 2025 •
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Checkmarx One – Scan Summary & Details – 1f66c269-6170-49a4-9ba9-20398adeabb7

Great job, no security vulnerabilities found in this Pull Request

@sg-s sg-s changed the title chore: started PR feat: improvements to docking tools Mar 21, 2025
@sg-s sg-s marked this pull request as draft March 21, 2025 23:56
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