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choderalab / assaytools

Modeling and Bayesian analysis of fluorescence and absorbance assays.
http://assaytools.readthedocs.org
GNU Lesser General Public License v2.1
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Modified quickmodel to create a csv file of DeltaG and Kd estimates. #118

Open MehtapIsik opened 7 years ago

MehtapIsik commented 7 years ago

With increasing number of ligands or experiments, it was getting difficult to extract DeltaG values and confidence intervals from Quickmodel output files. Especially when we wish to compare estimates between different experiments and different runs of quickmodel analysis. For example, diffusion experiment results with 8 ligands and 4 time points.

To eliminate the burden of organizing these values in tables manually, I added a csv table output to quickmodel.py, which has DeltaG and K_d estimates and uncertainties for all the experiments in a plate.

screen shot 2017-07-14 at 2 08 31 pm

I also made a minor change to json output file names to eliminate space and ":" from the file names.

MehtapIsik commented 7 years ago

I modified the csv output, so that it reports median and mean correctly.

screen shot 2017-07-14 at 3 03 47 pm
sonyahanson commented 7 years ago

Thanks Mehtap! This is cool.

MehtapIsik commented 7 years ago

Travis builds in osx systems are failing due to pymc/flib.so again. @jchodera How can we fix this? Could it be related to https://github.com/choderalab/assaytools/issues/119?