Metadata-Version: 2.1
Name: rdkit2ase
Version: 0.1.0
Summary: interface between rdkit and ASE
License: Apache-2.0
Author: zincwarecode
Author-email: zincwarecode@gmail.com
Requires-Python: >=3.10,<4.0
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: ase (>=3.22.1,<4.0.0)
Requires-Dist: networkx (>=3.1,<4.0)
Requires-Dist: rdkit (>=2023.3.2,<2024.0.0)
Description-Content-Type: text/markdown

[![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware)
# rdkit2ase - Interface between the rdkit and ASE package.

Installation via `pip install rdkit2ase`.

```py
from rdkit2ase import rdkit2ase, ase2rdkit

atoms: ase.Atoms = rdkit2ase(mol)
mol = ase2rdkit(atoms)
```

### Limitations
- `rdkit2ase.ase2rdkit` won't be able to detect higher order bonds.

