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  • JW –

    • Merged Molecule.from_pdb → Lots of monkey patching at the end, will contact RCSB. Loads 11/13 of DHahn’s protein ligand benchmarks set (though it should fail on my of them due to having multiple chains.

    • Fixed performance regression in topology branch

    • Looking into chemical representation issue wrt espaloma

    • Polished bespoke blog post



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