Metadata-Version: 2.3
Name: Chrfinder
Version: 1.0.1
Summary: The package find the best chromatography based on properties of the mixture
Project-URL: source, https://github.com/Averhv/Chrfinder
Project-URL: tracker, https://github.com/Averhv/Chrfinder/issues
Author-email: Anthony Verhoeven <anthony.verhoeven@epfl.ch>
License: MIT License
        
        Copyright (c) 2024 by Diogo Santos Martins <diogo.santosmartins@epfl.ch>
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
License-File: LICENSE
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.10
Requires-Dist: pandas
Requires-Dist: pubchempy
Requires-Dist: requests
Requires-Dist: tk
Provides-Extra: doc
Requires-Dist: furo; extra == 'doc'
Requires-Dist: myst-parser; extra == 'doc'
Requires-Dist: sphinx-copybutton; extra == 'doc'
Requires-Dist: sphinx>=5; extra == 'doc'
Provides-Extra: test
Requires-Dist: genbadge[coverage]; extra == 'test'
Requires-Dist: hypothesis; extra == 'test'
Requires-Dist: pytest; extra == 'test'
Requires-Dist: pytest-cov; extra == 'test'
Requires-Dist: tox; extra == 'test'
Description-Content-Type: text/markdown

<p align="center">
  <img src="assets/Image_Chrfinder.webp" alt="Project Logo" width="650"/>
</p>

# Chrfinder

## <ins>Project overview</ins>

<h1 align="center">
    
[![PyPI version](https://img.shields.io/pypi/v/Chrfinder?style=plastic&color=blue)](https://pypi.python.org/pypi/Chrfinder) 
[![License](https://img.shields.io/github/license/Averhv/Chrfinder?style=plastic&color=Orange)](https://github.com/Averhv/Chrfinder/blob/master/LICENSE) 
<img alt="PyPI - Python Version" src="https://img.shields.io/pypi/pyversions/Chrfinder?style=plastic" /> 
[![Coverage Badge](https://github.com/Averhv/Chrfinder/blob/main/assets/coverage-badge.svg?short_path=eb9c651)](https://github.com/Averhv/Chrfinder)


</h1>

Welcome to **Chrfinder**! This project **automates the selection of the most suitable chromatography** technique . By simply providing the **names** of the molecules in the mixture, the code retrieves their physicochemical properties from **PubChem** (web source) and determines the optimal chromatography method based on these properties. It also gives the optimal conditions.

## ✅ <ins>Benefits</ins>

- **🚀 Efficiency**: Automates the property retrieval and decision-making process, saving time and reducing manual effort.
- **🎯 Accuracy**: Utilizes precise physicochemical data to ensure the most suitable chromatography technique is chosen.
- **🌐 Versatility**: Supports a wide range of organic compounds and chromatography methods (PubChem database).


## ⚙ <ins>Installation</ins>

To get started with Chrfinder, you can follow these steps:
Create a new environment, you may also give the environment a different name. 

```bash
conda create -n Chrfinder python=3.10 
```
Then install it through pypi (easy, recommended):
```bash
conda activate Chrfinder
```
```bash
pip install Chrfinder
```
You also have the choice to install it without pypi:

```bash
git clone https://github.com/Averhv/Chrfinder.git
cd Chrfinder
pip install .
```

## 🛠️ <ins>Installation for Development</ins>

If you want to contribute to Chrfinder or run the tests and get coverage, you can install the package in editable mode along with the necessary dependencies for testing and documentation. The following script allows the changes to be reflected immediately:
```bash
git clone https://github.com/Averhv/Chrfinder.git
cd Chrfinder
pip install -e ".[test,doc]"
```

Then you need to run the tests as follow in your terminal:
```bash
pip install tox
tox
```
Test result: 15 passed in ~20s
## 📒 <ins>Features</ins>

The following should be written in the terminal in python mode:
```python
from Chrfinder import main
```
Running the main file asks for molecules through Tkinter and returns the best chromatography.
```python
main()
```

#### 🌐 Optional functions

- find_pka(inchikey)
Finds the pKa value for a compound using its InChIKey.
```python
from Chrfinder import find_pka

inchikey = "XEFQLINVKFYRCS-UHFFFAOYSA-N"
find_pka(inchikey)
```

- find_boiling_point(name)
Finds the boiling point for a compound by name.
```python
from Chrfinder import find_boiling_point

compound_name = "Ethanol"
find_boiling_point(compound_name)
```

- get_df_properties()
Get a DataFrame of properties for a mixture of compounds.
```python
from Chrfinder import get_df_properties

mixture = ["Acetone", "Ethanol", "Methanol"]
get_df_properties(mixture, verbose=True)
```
  
## <ins>Work in progress...</ins>
- **Efficiency: build a database**;
- **Research thermostability** in lab to improve precision
- Taking into account **multiple pKa values** for polyacids for exemple;
- **Optimize the research**: search only one time the same name;


## 🫱🏽‍🫲🏼 <ins>Contributing</ins>
Contributions are welcome! Please submit a pull request or open an issue to discuss any changes.

