globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Vary size of molecule during generation #69

Open WardLT opened 8 months ago

WardLT commented 8 months ago

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

coveralls commented 8 months ago

Pull Request Test Coverage Report for Build 8466681663

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/utils/difflinker_sample_and_analyze.py 12 13 92.31%
<!-- Total: 25 26 96.15% -->
Files with Coverage Reduction New Missed Lines %
mofa/utils/src/edm.py 26 58.46%
<!-- Total: 26 -->
Totals Coverage Status
Change from base Build 8457625987: 0.2%
Covered Lines: 4141
Relevant Lines: 9900

💛 - Coveralls