semvec/pypi-packages huggingface dataset:
molecule-lib 2025.9.3.5
A python library for manipulating molecular structures.
Requires Python: >=3.10

# molecule_lib

[![PyPI version](https://img.shields.io/pypi/v/your-library-name)](https://pypi.org/project/your-library-name/)
[![License](https://img.shields.io/badge/license-GPLv3-blue)](LICENSE)

A python library for manipulating molecular structures.

---

## Documentation

Please check out our documentation [Here](https://jerschro.github.io/molecule_lib_documentation/) to learn more about molecule_lib.


## Features

- You can read multiple different molecular file types and convert between each of them fast and efficient.
- Selecting a molecule to move or rotate in 3d space precisely.
- Simply edit unitcell parameters. (Work in progress)
- Ability to reorder the atoms in a molecular structure file.
- and many more simple use and novel features...

---

## Installation

You can install the library directly from PyPI:

```bash
pip install molecule_lib

```

Requirements: Python 3.10 or later and Numpy. RDKit is optional but suggested.

RDKit is an optional dependency and can be installed separately via conda or pip:

```bash
conda install -c conda-forge rdkit
# or
pip install rdkit

```

## Citation

If you use **molecule_lib** in your work, please cite it as:

```
Jeremy Schroeder (2025). molecule_lib. GitHub repository: https://github.com/jerschro/molecule_lib

```

A journal publication will be coming soon.