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Published 20 hours ago • verified publisher icon wells-wood-research

Implement optional structure file checks

Open ChrisWellsWood opened this issue 4 years ago • 1 comments

Check to see that the structure file that was submitted contains valid input for the various programmes. @MichaelJamesStam has started this with the find_disallowed_monomers function in big-structure/src/destress_big_structure/analysis.py.

ChrisWellsWood avatar Jan 18 '21 14:01 ChrisWellsWood