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Lucy-Forrest-Lab / HDXer

HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble refinement to fit a structrual ensemble to the experimental data
BSD 3-Clause "New" or "Revised" License
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shape of numpyarray requires more than one time point for reweighting #8

Open fabsugar opened 1 year ago

fabsugar commented 1 year ago

Due the shape of the numpyarray, reweighting of HDX-MS data with a single time point is not possible. A simple fix is to add an extra time point at time=0 and deuteration=0 for all peptides. A specific error message in this regard must be added to the code to avoid confusion.

fabsugar commented 1 year ago

A simple solution could be to add the extra time point at time=0 and deuteration=0 automatically, when a single time point is detected (or always).