Refactoring of DEER and PRE code

KULL-Centre / DEERpredict

Software for the prediction of DEER and PRE data from conformational ensembles.

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Closed gitesei closed 4 years ago

gitesei commented 4 years ago

replaced loops with vectorised numpy operations
added Read The Docs documentation
added tests running on Travis CI (reproducing previous calculations on ACBP and HIV-1 PR)