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Update README.md
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Albericvgn authored May 26, 2024
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Expand Up @@ -19,69 +19,71 @@ pip install numpy

- RDKit: A cheminformatics toolkit used for parsing SMILES strings and generating 2D molecular structures.


```
pip install -c conda-forge rdkit

```

- PuLP: A linear programming library used for solving integer linear programming problems.


```
pip install pulp
```

- PIL: Python Imaging Library used for image manipulation.


```
pip install pillow

```

- rxnmapper: A package for mapping reactions.


```
pip install rxnmapper
```

- IPython:Interactive computing in Python.


```
pip install ipython

```

- request:HTTP library for making requests.


```
pip install request

```

- Rxn-INSIGHT relies on NumPy, Pandas, RDKit, RDChiral, and RXNMapper.

A virtual environment can be installed with Anaconda as follows:

```
console
conda create -n rxn-insight python=3.10
conda activate rxn-insight
```



```
git clone https://github.com/schwallergroup/Rxn-INSIGHT.git
cd Rxn-INSIGHT
pip install .

```

Or, for developing with the optional dependencies, which are required to run the tests
and build the docs:
```
pip install -e ".[test,doc]"

```

All of the test environments can be run using the command tox from the top directory.
Alternatively, individual test environments can be run using the -e flag as
in tox -e env-name. To run the tests, tests with coverage report, style checks, and
docs build, respectively:

```
tox -e py3
tox -e py3-coverage
tox -e style
tox -e docs

```

## Usage

Expand All @@ -98,7 +100,7 @@ tox -e docs
`M. R. Dobbelaere, I. Lengyel, C. V. Stevens, and K. M. Van Geem,
‘Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices’, J. Cheminform., vol. 16, no. 1, Mar. 2024.`


```
@ARTICLE{Dobbelaere2024-es,
title = "{Rxn-INSIGHT}: fast chemical reaction analysis using
bond-electron matrices",
Expand All @@ -113,4 +115,4 @@ tox -e docs
copyright = "https://creativecommons.org/licenses/by/4.0",
language  = "en"
}

```

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