Metadata-Version: 2.1
Name: kinalite
Version: 0.0.4
Summary: A simple package for VTNA analysis of chemical reactions
Home-page: https://gitlab.com/heingroup/kinalite
Author: Sean Clark
Author-email: sean@v13inc.com
License: MIT
Description: 
        Kinalite - Simple VTNA
        ======================
        
        Kinalite is a Python package that provides a simple API for running Variable Time Normalization
        Analysis on chemical data.
        
        ### Requirements
        
        Python 3.6+
        
        ### Installation
        
        Kinalite can be installed with pip:
        
            $ pip install kinalite
                
        Usage
        -----
        
        To use kinalite you will need to provide two DataFrames with experiment data to compare. Kinalite 
        will then use VTNA to find a best order for the first experiment.
        
        ### Reading data
        
        The first step is using the Pandas package to convert your experiment data into DataFrames:
        
        ```python
        import pandas as pd
        
        # supply an absolute or relative path to CSV files
        experiment_a_data = pd.read_csv('./data/experiment_a.csv')
        experiment_b_data = pd.read_csv('./data/experiment_b.csv')
        ```
        
        These CSV files need to have a single header row and time in the first columns. All values, including 
        Time, are numbers. For example:
        
        |Time|C|A|B|D|cat|
        |---|---|---|---|---|---|
        |0|0|1|1|0|0.01|
        |5|5.45911E-05|0.997274|0.997328|0.00267175|0.00994541|
        |10|5.45909E-05|0.994555|0.99461|0.0053903|0.00994541|
        |15|5.45907E-05|0.991844|0.991899|0.00810143|0.00994541|
        |20|5.45906E-05|0.98914|0.989195|0.0108052|0.00994541|
        
        ### Running VTNA
        
        Next you can use your converted data to create an `Experiment` and run VTNA. You must also provide the
        column indexes for the substrate and product, starting at 0 (Time is column index 0):
        
        ```python
        import pandas as pd
        from kinalite.experiment import Experiment
        
        # supply an absolute or relative path to CSV files
        experiment_a_data = pd.read_csv('./data/experiment_a.csv')
        experiment_b_data = pd.read_csv('./data/experiment_b.csv')
        
        # create an experiment and supply the column indexes for the substrate and product
        experiment = Experiment('A', [experiment_a_data, experiment_b_data], substrate_index=2, product_index=4)
        # run VTNA and print out the best order
        result = experiment.calculate_best_result()
        print('Order in A: ', result.order)
        ```
        
        ### Plotting data
        
        Kinalite provides some plotting methods to help visualize the results of running VTNA:
        
        ```python
        from kinalite.plots import plot_experiment_results
        
        plot_experiment_results(experiment)
        ```
        
        ### Example Script
        
        There is also an example script with a comparison of multiple sets of data: [example.py](https://gitlab.com/heingroup/kinalite/-/blob/master/example.py)
Platform: UNKNOWN
Requires-Python: >=3.6.0
Description-Content-Type: text/markdown
