Becksteinlab / multibind

A Python package for building thermodynamically consistent state graphs.

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Add concentration scanning wrapper class

ianmkenney opened this issue · comments

We often use multibind over a range of pH and some other ligand concentration. A wrapper class around a Multibind object would be useful. Returning an xarray dataset would be best since we might want to keep track of things like initial guesses and graph distortions as a function of concentrations.