choderalab bayesian-itc issues

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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issues

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How to use this

#93 KITkiyokiyo opened 2 years ago
0
How to use this software

#92 KITkiyokiyo closed 2 years ago
0
Removed travis CI config file

#91 mikemhenry closed 2 years ago
0
Constants.absolute_zero is not defined

#90 louisacw opened 3 years ago
0
proposed bug fix for append syntax

#89 rediaz111 opened 3 years ago
1
Add mode for using raw compound stock without dilution

#88 jchodera opened 4 years ago
0
Update APIs; add PEAQ Auto ITC test data

#87 jchodera opened 4 years ago
2
pyplot.hold() has been deprecated

#86 jchodera opened 4 years ago
0
Update scikit-learn gaussian process API

#85 jchodera opened 4 years ago
0
Update to MolSSI cookiecutter

#84 jchodera opened 4 years ago
0
Rename package to bayesitc

#83 bas-rustenburg closed 6 years ago
0
Fixing travis

#82 bas-rustenburg closed 6 years ago
1
Failing travis builds

#81 jchodera closed 6 years ago
2
Relicense as MIT License

#80 jchodera opened 6 years ago
2
Rework travis-ci for current conda infrastructure

#79 jchodera opened 6 years ago
3
Change package name to bayesitc?

#78 jchodera closed 6 years ago
0
Cut release of version we use for manuscript

#77 jchodera opened 6 years ago
0
Allow for specification of concentrations

#76 bas-rustenburg closed 7 years ago
1
Expose stated concentrations as command-line arguments

#75 jchodera opened 7 years ago
0
Allow for subtracting ligand-buffer heats

#74 bas-rustenburg opened 7 years ago
3
Code cleanup and fixes

#73 bas-rustenburg closed 7 years ago
2
Fix builds

#72 bas-rustenburg closed 7 years ago
2
Remove asterisks from file names.

#71 bas-rustenburg closed 8 years ago
0
Fix travis builds

#70 bas-rustenburg closed 8 years ago
0
RacemicMixtureBindingModel and Data

#69 daveminh opened 9 years ago
0
Domain name

#68 jchodera opened 9 years ago
0
[WIP] Manuscript updates

#67 jchodera closed 6 years ago
0
Have setup.py install bitc_util.py as a script?

#66 jchodera opened 9 years ago
0
Added annotation of ITC datasets in repo

#65 jchodera closed 6 years ago
0
Fixed import issue in doctest

#64 jchodera closed 9 years ago
1
Doctest failure?

#63 jchodera closed 9 years ago
6
Get rid of dilution factor d in heat models

#62 jchodera opened 9 years ago
0
Add a global option for binding models to select titrant mixing model

#61 jchodera opened 9 years ago
0
Think about how to tell bitc which solutions have exactly same concentration and which have independent concentration errors

#60 jchodera opened 9 years ago
0
Implement significant digits on output in bitc_util.py

#59 bas-rustenburg opened 9 years ago
0
bitc_util.py not writing out all statistics

#58 bas-rustenburg opened 9 years ago
9
Calibration models

#57 bas-rustenburg closed 6 years ago
79
Solve the ODE in cython

#56 bas-rustenburg closed 7 years ago
3
Combined Metropolis, RescalingStep samplers.

#55 bas-rustenburg closed 9 years ago
4
What step method should be we using?

#54 bas-rustenburg opened 9 years ago
8
[Suggestion] Some code remodelling to improve modularity and readability

#53 bas-rustenburg closed 9 years ago
8
Double/triple check the input and output units for expected_injection_heats

#52 bas-rustenburg closed 9 years ago
1
Update parser.py

#51 bas-rustenburg closed 9 years ago
0
Seriously improved performance of CompetitiveBindingModel.

#50 bas-rustenburg closed 9 years ago
5
[WIP] Optimizing the CompetitiveBindingModel

#49 bas-rustenburg closed 9 years ago
1
Optimize CompetitiveBindingModel

#48 bas-rustenburg opened 9 years ago
12
Reimplement broken command-line options

#47 bas-rustenburg opened 9 years ago
0
[WIP] Fixing the competitive binding model

#46 bas-rustenburg closed 9 years ago
6
Adding RacemicMixtureBindingModel

#45 daveminh closed 9 years ago
2
Added analysis results for old sampl4 measurements.

#44 bas-rustenburg closed 9 years ago
2