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Published 20 hours ago • verified publisher icon leeping

TorsionProfile target needs a feature for user-input torsion indices

Open leeping opened this issue 5 years ago • 0 comments

To improve usability, the TorsionProfile target should be able to take user-supplied indices for the torsion atom indices rather than requiring metadata.json from QCArchive. I'll do this at some point.

leeping avatar Aug 03 '19 15:08 leeping