Metadata-Version: 2.1
Name: applique
Version: 0.1.4
Summary: Chemical drawing with Python
Author-email: "Julian M. Kleber" <julian.m.kleber@gmail.com>
Project-URL: Homepage, https://www.codeberg.org/cap_jmk/applique.git
Project-URL: Bug Tracker, https://www.codeberg.org/cap_jmk/applique.git/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: amarium
Requires-Dist: rdkit

# applique


[![Downloads](https://static.pepy.tech/personalized-badge/applique?period=total&units=international_system&left_color=orange&right_color=blue&left_text=Downloads)](https://pepy.tech/project/applique)
[![License: GPL v3](https://img.shields.io/badge/License-GPL_v3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
![Python Versions](https://img.shields.io/badge/python-3.8%20%7C%203.9%20%7C%203.10%20%7C%203.11%20%7C-blue)
<a href="https://github.com/psf/black"><img alt="Code style: black" src="https://img.shields.io/badge/code%20style-black-000000.svg"></a>
[![PyPI - Version](https://img.shields.io/pypi/v/applique.svg)](https://pypi.org/project/applique)

`applique` is a simple program that can write .xyz file from .mol files. It really is just a missing puzzle piece in the quantum chemistry world, as some molecular editors went corrupt. Now one can use common Quantum Chemistry software again. It mimics Avogadros behaviour.

Nothing special.

## Installation

Simple as always 

```bash 
pip install applique
```

## Usage 

### Cli

In your venv 
```bash 
applique --i in_file.mol --o out_file.xyz
```
Easy peasy

### Programs 
Within programs for example you load a molfile like this 


```bash
from applique.molecule import Molecule as Mol

mol_file_benzene = "tests/molecules/benzene.mol"
benzene = Mol().from_mol(mol_file_benzene)
```
Then write the `.xyz` like this 

```bash
from applique.writer import write_xyz
from applique.molecule import Molecule as Mol

mol_file_benzene = "tests/molecules/benzene.mol"
benzene = Mol().from_mol(mol_file_benzene)
file_name_benzene = "./tests/molecules/benzene.xyz"
coordinates = benzene.struct3D() #you can omit if you don't want to preoptimize the structure.
write_xyz(self.benzene, file_name_benzene)
```
