Merge pull request #6 from SalvadorBrandolin/main

readme into the readthedocs

Author: SalvadorBrandolin

README.md

@@ -5,6 +5,7 @@
 [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/ipqa-research/ugropy/main)
 [![License](https://img.shields.io/badge/License-MIT-blue.svg)](https://tldrlegal.com/license/mit-license)
 ![Python 3.10+](https://img.shields.io/badge/Python-3.10%2B-blue)
+[![Documentation Status](https://readthedocs.org/projects/ugropy/badge/?version=latest)](https://ugropy.readthedocs.io/en/latest/?badge=latest)
 
 ugropy is a `Python` library to obtain the UNIFAC's subgroups from both the
 name or the SMILES representation of a molecule. If the name is given, the
@@ -22,6 +23,8 @@ molecules that ugropy fails solving the UNIFAC's groups is very helpful.
 - Joback
 
 ## Example of use
+You can check the full tutorial [here](https://ugropy.readthedocs.io/en/latest/tutorial/tutorial.html).
+
 Get UNIFAC groups from the molecule's name:
 
 ```python

docs/source/README.rst

@@ -0,0 +1,114 @@
+|Logo|
+
+|Binder| |License| |Python 3.10+| |Documentation Status|
+
+ugropy
+======
+
+ugropy is a ``Python`` library to obtain the UNIFAC’s subgroups from
+both the name or the SMILES representation of a molecule. If the name is
+given, the library uses the
+`PubChemPy <https://github.com/mcs07/PubChemPy>`__ library to obtain the
+SMILES representation from PubChem. In both cases, ugropy uses the
+`RDKit <https://github.com/rdkit/rdkit>`__ library to search the
+functional groups in the molecule.
+
+ugropy is in an early development stage, leaving issues of examples of
+molecules that ugropy fails solving the UNIFAC’s groups is very helpful.
+
+Models supported v1.0.0
+=======================
+
+-  Classic liquid-vapor UNIFAC
+-  Predictive Soave-Redlich-Kwong (PSRK)
+-  Joback
+
+Example of use
+==============
+
+You can check the full tutorial
+`here <https://ugropy.readthedocs.io/en/latest/tutorial/tutorial.html>`__.
+
+Get UNIFAC groups from the molecule’s name:
+
+.. code:: python
+
+   from ugropy import Groups
+
+
+   hexane = Groups("hexane")
+
+   print(hexane.unifac_groups)
+   print(hexane.psrk_groups)
+   print(hexane.joback.groups)
+
+::
+
+   {'CH3': 2, 'CH2': 4}
+   {'CH3': 2, 'CH2': 4}
+   {'-CH3': 2, '-CH2-': 4}
+
+Get UNIFAC groups from molecule’s SMILES:
+
+.. code:: python
+
+   propanol = Groups("CCCO", "smiles")
+
+   print(propanol.unifac_groups)
+   print(propanol.psrk_groups)
+   print(propanol.joback.groups)
+
+::
+
+   {'CH3': 1, 'CH2': 2, 'OH': 1}
+   {'CH3': 1, 'CH2': 2, 'OH': 1}
+   {'-CH3': 1, '-CH2-': 2, '-OH (alcohol)': 1}
+
+Estimate properties with the Joback model!
+
+.. code:: python
+
+   limonene = Groups("limonene")
+
+   print(limonene.joback.groups)
+   print(f"{limonene.joback.critical_temperature} K")
+   print(f"{limonene.joback.vapor_pressure(176 + 273.15)} bar")
+
+::
+
+   {'-CH3': 2, '=CH2': 1, '=C<': 1, 'ring-CH2-': 3, 'ring>CH-': 1, 'ring=CH-': 1, 'ring=C<': 1}
+   657.4486692170663 K
+   1.0254019428522743 bar
+
+Installation
+============
+
+At the moment ugropy is not uploaded in PyPI (will be soon).
+
+::
+
+   pip install git+https://github.com/ipqa-research/ugropy.git
+
+Refereces
+=========
+
+[1] http://www.ddbst.com/published-parameters-unifac.html
+
+[2] Joback, K. G., & Reid, R. C. (1987). ESTIMATION OF PURE-COMPONENT
+PROPERTIES FROM GROUP-CONTRIBUTIONS. Chemical Engineering
+Communications, 57(1–6), 233–243.
+https://doi.org/10.1080/00986448708960487
+
+[3] Joback, K. G. (1989). Designing molecules possessing desired
+physical property values [Thesis (Ph. D.), Massachusetts Institute of
+Technology]. https://dspace.mit.edu/handle/1721.1/14191
+
+.. |Binder| image:: https://mybinder.org/badge_logo.svg
+   :target: https://mybinder.org/v2/gh/ipqa-research/ugropy/main
+.. |License| image:: https://img.shields.io/badge/License-MIT-blue.svg
+   :target: https://tldrlegal.com/license/mit-license
+.. |Python 3.10+| image:: https://img.shields.io/badge/Python-3.10%2B-blue
+.. |Documentation Status| image:: https://readthedocs.org/projects/ugropy/badge/?version=latest
+   :target: https://ugropy.readthedocs.io/en/latest/?badge=latest
+.. |Logo| image:: https://github.com/ipqa-research/ugropy/blob/main/logo.png?raw=true
+   :target: https://github.com/ipqa-research/ugropy

docs/source/index.rst

@@ -3,8 +3,7 @@
    You can adapt this file completely to your liking, but it should at least
    contain the root `toctree` directive.
 
-Welcome to ugropy's documentation!
-==================================
+.. include:: README.rst
 
 .. toctree::
    :maxdepth: 2