Metadata-Version: 2.1
Name: clophfit
Version: 0.2.1
Summary: Cli for fitting macromolecule pH titration or binding assays data e.g. fluorescence spectra.
Home-page: https://github.com/darosio/ClopHfit
License: BSD-3-Clause
Keywords: svd,ClopHensor,data fitting,pH,macromolecule binding
Author: daniele arosio
Author-email: daniele.arosio@cnr.it
Requires-Python: >=3.6,<4.0
Classifier: Development Status :: 1 - Planning
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Unix Shell
Classifier: Topic :: Scientific/Engineering
Requires-Dist: lmfit (>=0.8,<0.9)
Requires-Dist: matplotlib (>=1,<2)
Requires-Dist: numpy (>=1.10,<1.11)
Requires-Dist: pandas (>=0.18,<0.19)
Requires-Dist: scipy (>=0.18,<0.19)
Requires-Dist: seaborn (>=0.7,<0.8)
Project-URL: Repository, https://github.com/darosio/ClopHfit
Description-Content-Type: text/markdown

[![PyPI](https://img.shields.io/pypi/v/ClopHfit.svg)](https://pypi.org/project/ClopHfit/)

# 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:
1. svd
2. bands and
3. 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

