Cli for fitting macromolecule pH titration or binding assays data e.g. fluorescence spectra.
Project description
ClopHfit
- Cli for fitting macromolecule pH titration or binding assays data e.g. fluorescence spectra.
- Version: "0.1.1"
Installation
At this stage few scripts are available in src/clophfit/old.
pyenv install 3.6.15
poetry install
poetry run pytest -v
Use
fit_titration.py
A single script for pK and Cl and various methods w/out bootstraping:
- svd
- bands and
- single lambda.
input ← csvtable and note_file
output → pK spK (stdout) and pdf of analysis
To do
- Bootstrap svd with optimize or lmfit.
- Average spectra
- Join spectra ['B', 'E', 'F']
- Compute band integral (or sums)
fit_titration_global.py
A script for fitting tuples (y1, y2) of values for each concentration (x). It uses lmfit confint and bootstrap.
input ← x y1 y2 (file)
output → K SA1 SB1 SA2 SB2 , png and correl.png
In global fit the best approach was using lmfit without bootstraping.
Example
for i in *.dat; do gfit $i png2 --boot 99 > png2/$i.txt; done
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ClopHfit-0.2.1.tar.gz
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ClopHfit-0.2.1-py3-none-any.whl
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