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thesketh / pygen-structures

3D molecular structure generation for MD simulation
https://pygen-structures.readthedocs.io/en/latest/
BSD 3-Clause "New" or "Revised" License
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Fail more gracefully with large structures #7

Open thesketh opened 4 years ago

thesketh commented 4 years ago

The RDKit backend struggles to generate structures with more than 15 protein residues, but fails with a ValueError instead of being more specific about failing the embedding. Molecules are left in an incomplete state - not marked as finalized but can't be re-finalized because patches have already been applied.