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Adding additional versions of tmqm. #333

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merged 1 commit into from
Jan 16, 2025

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Pull Request Summary

Provide 4 additional subsets of the tmqm dataset

Key changes

various subsets:

  • Pd, Zn, Fe, Cu: 27685 molecules
  • Pd, Zn, Fe, Cu and then exclude any molecules that contain elements not in the set: C, H, P, S, O, N, F, Cl, Br: 18515 molecules
  • Pd, Zn, Fe, Cu, Ni, Pt, Ir, Rh, Cr, Ag: 60637 molecules
  • Pd, Zn, Fe, Cu, Ni, Pt, Ir, Rh, Cr, Ag and then exclude any molecules that contain elements not in the set: C, H, P, S, O, N, F, Cl, Br: 40866 molecules

Associated Issue(s)

Pull Request Checklist

  • Issue(s) raised/addressed and linked
  • Includes appropriate unit test(s)
  • Appropriate docstring(s) added/updated
  • Appropriate .rst doc file(s) added/updated
  • PR is ready for review

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codecov-commenter commented Jan 16, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 78.83%. Comparing base (f8503c2) to head (b724044).

Additional details and impacted files

@chrisiacovella chrisiacovella merged commit 8120b70 into choderalab:main Jan 16, 2025
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2 participants