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6 changes: 4 additions & 2 deletions README.md
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# pytc
A python software package for analyzing Isothermal Titration Calorimetry
experiments.
experiments. Does Bayesian and ML fitting. Performs global fits to
multiple experiments. Has a clean Python API. Designed for easy extension
with new models.

+ [Full documentation](https://pytc.readthedocs.io/en/latest/)
+ [Graphical User Interface](https://github.com/harmslab/pytc-gui)
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cd pytc
python3 setup.py install
```
+ If jupyter is installed, you can clone the [pytc-demos](https://github.com/harmslba/pytc-demos)
+ If jupyter is installed, you can clone the [pytc-demos](https://github.com/harmslab/pytc-demos)
repo to see a collection of example fits.
## Example script
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88 changes: 0 additions & 88 deletions README.rst
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==================
pytc documentation
==================

A python software package for analyzing Isothermal Titration Calorimetry data.
The name is a `portmanteau <https://xkcd.com/739/>`_ of Python and ITC.

Introduction
============

`pytc <https://github.com/harmslab/pytc>`_ is python software used to extract
thermodynamic information from isothermal titration calorimetry (ITC)
experiments. It fits arbitrarily complex thermodynamic models to multiple ITC
experiments simultaneously. We built it with three design principles:

+ **Open source and cross platform**. The full source code should be available.
The program should not require proprietary software to run.
+ **Ease of use**. Fitting basic models should be easy. Implementing completely
new thermodynamic models should be straightforward.
+ **Accessible for users and programmers**. It should have both a GUI and a
well-documented API.

Our implementation is built on `python3 <https://www.python.org/>`_ extended with `numpy <http://www.numpy.org/>`_
and `scipy <https://www.scipy.org/>`_. The GUI is built on `pytq5 <http://pyqt.sourceforge.net/Docs/PyQt5/installation.html>`_.

Features
========

+ Rigorous fitting using least squares, bootstrap, and Bayesian approaches.
+ Clean, pythonic API
+ Simple, cross-platform GUI based on `PyQt5 <https://riverbankcomputing.com/software/pyqt/intro>`_.
+ New thermodynamic models can be defined using a few lines of python code.
+ Easy integration with `jupyter <https://jupyter.org/>`_ notebooks for
writing custom fitting scripts.

API Quick Start
===============

If you already have a python3-based scientific computing environment installed,
you can start using the API by:

.. sourcecode ::
# Install pytc
sudo pip3 install pytc-fitter
# Clone the repo (to bring in demos)
git clone https://github.com/harmslab/pytc-demos
# Fire up jupyter and work through the demos
cd pytc-demos
jupyter notebook
Example code using the API
==========================

Fit a :math:`Ca^{2+}/EDTA` binding experiment to a single-site binding model.

.. sourcecode:: python

import pytc

# Load in integrated heats from an ITC experiment
e = pytc.ITCExperiment("demos/ca-edta/tris-01.DH",
pytc.indiv_models.SingleSite)

# Create the global fitter, add the experiment, and fit
g = pytc.GlobalFit()
g.add_experiment(e)
g.fit()

# Print the results out
g.plot()
g.corner_plot()
print(g.fit_as_csv)

Documentation
=============

+ `Installation <https://pytc.readthedocs.io/en/latest/installation.html>`_
+ `Fitting models using the script API <http://mybinder.org:/repo/harmslab/pytc-binder>`_.
+ `Fitting models using the GUI API <https://pytc-gui.readthedocs.io/en/latest/>`_.
+ `Fitting and statistics <https://pytc.readthedocs.io/en/latest/statistics.html>`_.
+ `Description of individual experiment models included in package <https://pytc.readthedocs.io/en/latest/indiv_models.html>`_.
+ `Description of global fits included in package <https://pytc.readthedocs.io/en/latest/global_models.html>`_.
+ `Defining new models <https://pytc.readthedocs.io/en/latest/writing_new_models.html>`_.

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