Metadata-Version: 2.4
Name: path-finder-retrosynthesis
Version: 1.0.1
Summary: Retrosynthesis route finder — AiZynthFinder + Rxn-INSIGHT + Chemistry by Design
Author: Yara Chahda, Corentin Postmann, Ines Ouchen
License: MIT License
        
        Copyright (c) 2026 by Yara Chahda <yara.chahda@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.
Project-URL: Homepage, https://github.com/YaraChahda/path_finder
Project-URL: Repository, https://github.com/YaraChahda/path_finder
Project-URL: Issues, https://github.com/YaraChahda/path_finder/issues
Keywords: chemistry,retrosynthesis,aizynthfinder,streamlit,cheminformatics
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: streamlit>=1.35.0
Requires-Dist: numpy>=1.24
Requires-Dist: matplotlib>=3.7
Requires-Dist: pandas>=2.0
Requires-Dist: Pillow>=10.0
Requires-Dist: requests>=2.31
Requires-Dist: click>=8.1
Provides-Extra: predicted
Requires-Dist: rxn-insight>=1.0.0; extra == "predicted"
Dynamic: license-file

![Project Logo](assets/banner.png)

![Coverage Status](assets/coverage-badge.svg)

<h1 align="center">
path_finder
</h1>

<br>


This package aims to find the best retro synthesis pathways for some drugs, based on criteria selected by the user.

## 🔥 Usage

```python
from mypackage import main_func

# One line to rule them all
result = main_func(data)
```

This usage example shows how to quickly leverage the package's main functionality with just one line of code (or a few lines of code). 
After importing the `main_func` (to be renamed by you), you simply pass in your `data` and get the `result` (this is just an example, your package might have other inputs and outputs). 
Short and sweet, but the real power lies in the detailed documentation.

## 👩‍💻 Installation

Create a new environment, you may also give the environment a different name. 

```
conda create -n path_finder python=3.10 
```

```
conda activate path_finder
(conda_env) $ pip install .
```

If you need jupyter lab, install it 

```
(path_finder) $ pip install jupyterlab
```


## 🛠️ Development installation

Initialize Git (only for the first time). 

Note: You should have create an empty repository on `https://github.com:YaraChahda/path_finder`.

```
git init
git add * 
git add .*
git commit -m "Initial commit" 
git branch -M main
git remote add origin git@github.com:YaraChahda/path_finder.git 
git push -u origin main
```

Then add and commit changes as usual. 

To install the package, run

```
(path_finder) $ pip install -e ".[test,doc]"
```

### Run tests and coverage

```
(conda_env) $ pip install tox
(conda_env) $ tox
```



