omgui 1.0.1

OMGUI is a Python library to visualize small molecules, macromolecules and various types of data on the fly.

OMGUI

Open-source Molecular Graphical User Interface

OMGUI is a web interface that makes it dead-simple to visualize and triage your molecule results in Python.
It supports small molecules as well as macromolecules like proteins.

Run it from a Jupyter Notebook or any Python (3.11+) script.

import omgui
omgui.show_mol('dopamine')

Included are also the chartviz and molviz sub-libraries for generating charts an molecular images in 2D & 3D.

Installation

More details under Installation.

pip install omgui

Quick Start

Inspect a Set of Molecules

import omgui

omgui.show_mols(["C(C(=O)O)N", "C1=CC=CC=C1", "CC(CC(=O)O)O"])

Inspect a Single Molecule

import omgui

omgui.show_mol('dopamine')

Documentation

• Installation
• Configuration
• GUI - Graphical user interface for molecules and data
  • File Browser
  • Molecule Viewer
  • Molset Viewer
  • Molecule Working Set
• molviz - Sub-module for molecule visualization
• chartviz - Sub-module for chart visualisation
• about

Troubleshooting

Shutting down a blocked port

If the OMGUI server didn't shut down properly and is occupying a port, you can shut it down by visiting:

http://localhost:8024/shutdown

If this didn't work, you can always run: kill -9 $(lsof -ti:8024)

Inspecting config

To get an overview of your current configuration including the source of each value, you can run:

from omgui import config

config.report()

For more, visit config documentation

Inspecting context

To debug your current context (which sets your workspace), you can run:

import omgui

omgui.get_context()