Metadata-Version: 2.4
Name: MoleditPy
Version: 5.0.0
Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
License-Expression: LGPL-3.0-or-later
Project-URL: Homepage, https://github.com/HiroYokoyama/python_molecular_editor
Project-URL: Issues, https://github.com/HiroYokoyama/python_molecular_editor/issues
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Requires-Python: <3.15,>=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: COPYING
License-File: THIRD_PARTY_NOTICES.md
License-File: DISTRIBUTION.md
License-File: LICENSING.md
Requires-Dist: numpy
Requires-Dist: pyside6-essentials<6.10,>=6.9; python_version < "3.10"
Requires-Dist: pyside6-essentials<6.12,>=6.10; python_version >= "3.10"
Requires-Dist: pyvista<0.50
Requires-Dist: pyvistaqt<0.14
Requires-Dist: rdkit<2026.4
Dynamic: license-file

# MoleditPy — A Python Molecular Editor

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**MoleditPy** is a programmable, cross-platform molecular editor built with PySide6, RDKit, and PyVista. It takes you from a 2D sketch to an editable 3D structure and out to input files for DFT calculations, and it can be extended with plain Python plugins.

**[Website](https://hiroyokoyama.github.io/python_molecular_editor/)** · **[User manual](https://hiroyokoyama.github.io/python_molecular_editor/manual/manual)** ([日本語](https://hiroyokoyama.github.io/python_molecular_editor/manual/manual-JP)) · **[Plugins](https://hiroyokoyama.github.io/moleditpy-plugins/)** · **[Wiki](https://github.com/HiroYokoyama/python_molecular_editor/wiki)**

![MoleditPy screenshot](https://hiroyokoyama.github.io/python_molecular_editor/img/screenshot.png)

## Features

- **2D drawing** — atoms, bonds, ring templates, alkyl chains, charges, radicals, stereo bonds, and the full periodic table.
- **3D editing** — 2D-to-3D conversion, dragging atoms in the 3D view, exact bond lengths, angles, and dihedrals, and MMFF94/UFF optimization with constraints.
- **Analysis and export** — molecular properties, R/S labels, MOL/SDF/XYZ/SMILES/InChI import and export, PNG/SVG images, and STL/OBJ for 3D printing.
- **Plugins** — drop a Python file into the plugin folder to add menu actions and tools. Browse the official collection in the [Plugin Explorer](https://hiroyokoyama.github.io/moleditpy-plugins/explorer/).

See the [user manual](https://hiroyokoyama.github.io/python_molecular_editor/manual/manual) for every feature and keyboard shortcut.

## Installation

```bash
python -m pip install moleditpy-installer
python -m moleditpy_installer
```

The first command installs MoleditPy and the shortcut helper; the second creates shortcuts and file associations. The same `moleditpy` package is used on Windows, macOS, and Linux. MoleditPy 5 requires Python 3.9–3.14. For an existing environment, uninstall `moleditpy-linux` and `openbabel-wheel` before upgrading. The core uses PySide6-Essentials and does not require Open Babel. Start the app from the shortcut or with:

```bash
moleditpy
```

The first launch can take a while as RDKit and the other libraries initialize. A [Windows installer](https://hiroyokoyama.github.io/python_molecular_editor/windows-installer/windows_installer), a [macOS app bundle](https://hiroyokoyama.github.io/python_molecular_editor/macos-installer/macos_installer), and a [Docker image](https://github.com/HiroYokoyama/python_molecular_editor_docker) are also available.

> **Security note:** the legacy `.pmeraw` project format uses Python pickle, which can execute arbitrary code when loaded. Only open `.pmeraw` files you created yourself, and use the JSON-based `.pmeprj` format for sharing.

To install the application directly without the shortcut helper:

```bash
python -m pip install MoleditPy
```

## Citation

If you use this software in your work, please cite it as follows:

```
Yokoyama, H. (2026). MoleditPy — A Python-based molecular editing software. Zenodo. https://doi.org/10.5281/zenodo.17268532
```

Please also cite the plugins you used; see [Citation in the plugin collection](https://github.com/HiroYokoyama/moleditpy-plugins#citation).

## License & Disclaimer

This project is licensed under the GNU Lesser General Public License v3.0 or later (LGPL-3.0-or-later) - see the [LICENSE](https://github.com/HiroYokoyama/python_molecular_editor/blob/v5.0.0a1/LICENSE) file for details. As open-source software, it is provided 'as is' without warranty of any kind, and the author assumes no responsibility or liability for the results. Although outputs have been carefully verified, users are strongly encouraged to independently check and validate them for critical applications (such as publications). If you encounter any bugs, please open an issue.

Independently developed plugins may use any license, including proprietary licenses. Existing plugins retain their licenses. See [licensing policy](https://github.com/HiroYokoyama/python_molecular_editor/blob/v5.0.0a1/LICENSING.md) and [binary distribution instructions](https://github.com/HiroYokoyama/python_molecular_editor/blob/v5.0.0a1/DISTRIBUTION.md).
