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choderalab / bayesian-itc

Python tools for the analysis and modeling of isothermal titration calorimetry (ITC) experiments.
GNU General Public License v3.0
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Code cleanup and fixes #73

Closed bas-rustenburg closed 7 years ago

bas-rustenburg commented 7 years ago

This PR sanitizes some odd things about the way that the code had to be run.

The gaussian process fitting has been separated into a new script called bitc_integrate.py, where you can tweak the settings to suit individual experiments. It produces an output file that can then be used in the next step.

MCMC is now performed using a command line utility called bitc_mcmc.py, which can handle both a two-component model, and a competitive binding model.

See the updated README.md file for detailed usage instructions.

This pr deprecates the old bitc_util.py script, but I've left it around in case anyone still needs it.

jchodera commented 7 years ago

Sounds good! Is this ready for David's group to try it out?

bas-rustenburg commented 7 years ago

Yes, this should be ready.