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MoleditPy

  • Openness:3 ★★★
  • Document quality:2 ★★☆

An open-source Python molecular editor optimized for designing organic molecules. Built on RDKit and PyVista, it enables seamless conversion from 2D structural formulas to 3D models and advanced visualization. It also features a flexible plugin system, supporting specialized functions such as generating Gaussian/ORCA inputs, ESP mapping, and conformational searches, while allowing users to develop their own custom features.

Information
Last Update:2026/01/30

Official site

https://hiroyokoyama.github.io/python_molecular_editor/

License

GPL-3.0

Availability

python
Core Developers

Hiromichi Yokoyama (Institute of Science Tokyo)
Target substance/model

molecules
Physical quantities that can be computed

2D Molecular Editing, 3D Structure Generation, 3D Molecular Display, Molecular Analysis (SMILES, InChI, Molecular Formula, Molecular Weight, LogP, and TPSA), 3D Measurement, 3D Editing
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