moldenViz
Explore bundled molecules and their orbitals in the standalone viewer.
Installation
Install the core parser and tabulator:
pip install moldenViz
Or add it to a project with uv:
uv add moldenViz
Install the interactive viewer and CLI dependencies with the GUI extra:
pip install 'moldenViz[gui]'
With uv:
uv add 'moldenViz[gui]'
Or install the CLI as a standalone uv tool:
uv tool install 'moldenViz[gui]'
This makes the moldenViz command available on your PATH.
The GUI extra uses PySide6 as its only GUI toolkit. The standalone CLI creates and runs the Qt application for you; applications that embed the viewer keep ownership of their existing Qt event loop.
Quick start
-
Launch the viewer with an example molecule:
moldenViz -e benzene -
Review the CLI guide for version checks, verbosity toggles, and other flags you can pass to
moldenViz. -
Use the Python API for scripted workflows:
from moldenViz import Parser, Tabulator parser = Parser(filename='my.molden') tabulator = Tabulator(filename='my.molden')
-
With the GUI extra installed, launch a viewer from Python:
from moldenViz import Plotter Plotter(filename='my.molden')
-
Embed the same controls and renderer in an existing PySide6 application:
from moldenViz.qt import OrbitalViewer viewer = OrbitalViewer(parent=page) page.layout().addWidget(viewer) viewer.set_input(filename='my.molden')
A host-owned dashboard can hide the built-in controls and drive the public viewer API directly:
viewer = OrbitalViewer(filename='my.molden', parent=page, show_controls=False) viewer.show_orbital(0) viewer.update_appearance(contour=0.05, mo_opacity=0.8) viewer.set_controls_visible(True) # Restore the built-in panel when needed.
Full CLI usage, configuration examples, and API walkthroughs live in the docs.
Documentation
Latest docs: https://moldenviz.readthedocs.io/en/latest/
Roadmap
GitHub milestones are the source of truth for release scope and progress:
- v2.0 is the next release, bringing together the recent performance, responsiveness, reliability, API, packaging, and developer-tooling improvements.
- v3.0 is planned to add reading and tabulation of Cartesian-basis Molden files.
See the documentation roadmap for a high-level summary.
Contributing
Guidelines for reporting issues, running tests, and building docs are in the Contributing guide.
1 maintainer
Metadata
1 maintainer
Release files for moldenViz 2.3.1
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| moldenviz-2.3.1.tar.gz | 309.5 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| moldenviz-2.3.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 627.3 kB
Release files / moldenviz-2.3.1.tar.gz
| Download URL | moldenviz-2.3.1.tar.gz |
|---|---|
| Size | 309.5 kB |
| Tags | Source |
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| Tags | Python 3 |
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| Uploaded via |
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