Home

MoleditPy Wiki

MoleditPy 5 uses PySide6. Installer 4.x installs the same MoleditPy package on every OS and creates launchers and file associations. Update legacy PyQt6 plugins to their matching PySide6 releases.

English · 日本語

Draw molecules in 2D, generate and refine 3D coordinates, and export structures for computational chemistry. New users can start with installation; existing users can follow the illustrated tutorial.

Install MoleditPy and configure its launchers with these two lines. A virtual environment is optional when needed.

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

I want to…	Read…
Install MoleditPy	Quick start
Try a complete workflow	Your first molecule
Edit a geometry and hold a torsion	3D editing and constraints
Check a configuration	R/S and E/Z
Choose an export format	File formats
Fix a launch or conversion problem	Troubleshooting

From drawing to 3D using built-in tools. Follow the illustrated tutorial to reproduce this example.

Start here

• Quick start
• Your first molecule — illustrated
• Python and pip

Install and launch

• Windows
• macOS
• Linux
• Docker
• Windows shortcuts
• macOS launcher
• Linux launcher

Use the editor

• User manual
• Keyboard and mouse
• File formats and export
• R/S and E/Z
• Command-line options

Build and refine 3D structures

• 2D to 3D conversion
• Measurements, editing, and constraints
• Choose a force field
• Dummy and ghost atoms

Plugins and help

• Install and manage plugins
• Troubleshooting
• Raspberry Pi launch issues

Plugins and project resources

• Plugin Explorer
• Plugin wiki
• Website
• Source and issue tracker
• Published manual
• Introduction video
• PySCF Calculator video

Author: HiroYokoyama. License: LGPL-3.0-or-later. Plugins are installed separately and are skipped in safe mode.

Security and plugin trust