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Vary size of molecule during generation #69

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Vary size of molecule during generation #69

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@WardLT WardLT commented Mar 27, 2024 •
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Vary the length of molecule during generation and infer the number of atoms required to fill it using @hyunp2 's GNN

The user can also provide a range of how much to vary the distance between anchors before generating a molecule

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coveralls commented Mar 27, 2024 •
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Pull Request Test Coverage Report for Build 8466681663

Details

  • 25 of 26 (96.15%) changed or added relevant lines in 2 files are covered.
  • 26 unchanged lines in 1 file lost coverage.
  • Overall coverage increased (+0.2%) to 41.828%
Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/utils/difflinker_sample_and_analyze.py 12 13 92.31%
Files with Coverage Reduction New Missed Lines %
mofa/utils/src/edm.py 26 58.46%
Totals Coverage Status
Change from base Build 8457625987: 0.2%
Covered Lines: 4141
Relevant Lines: 9900
💛 - Coveralls

@WardLT WardLT marked this pull request as ready for review March 27, 2024 21:47
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