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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Have JSON file specify path to reference protein structure #99

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Right now, we hard-code the path to the reference protein structure: https://github.com/choderalab/fah-xchem/blob/master/fah_xchem/analysis/structures.py#L76-L97

We should ensure this can automatically be constructed from information in the JSON file.