# OMGUI
### _Open-source Molecular Graphical User Interface_
[](https://opensource.org/licenses/MIT)
[](https://pypi.org/project/omgui/)
[](https://pypi.org/project/omgui/)
[](https://jupyter.org)
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.
```python
import omgui
omgui.show_mol('dopamine')
```
Included are also the [chartviz](https://github.com/acceleratedscience/omgui/blob/main/docs/chartviz.md) and [molviz](https://github.com/acceleratedscience/omgui/blob/main/docs/molviz.md) sub-libraries for generating charts an molecular images in 2D & 3D.
[](https://github.com/acceleratedscience/omgui#documentation)
[](https://github.com/acceleratedscience/omgui#quick-start)
<br><br>
### Installation
More details under [Installation](https://github.com/acceleratedscience/omgui/blob/main/docs/installation.md).
```shell
pip install omgui
```
<br>
## Quick Start
### Inspect a Set of Molecules
```python
import omgui
omgui.show_mols(["C(C(=O)O)N", "C1=CC=CC=C1", "CC(CC(=O)O)O"])
```
<kbd><img src="https://raw.githubusercontent.com/acceleratedscience/omgui/main/docs/assets/gui-molset.png" height="521" /></kbd>
<br>
### Inspect a Single Molecule
```python
import omgui
omgui.show_mol('dopamine')
```
<kbd><img src="https://raw.githubusercontent.com/acceleratedscience/omgui/main/docs/assets/gui-molecule.png" height="948" /></kbd>
<br>
## Documentation
- [Installation](https://github.com/acceleratedscience/omgui/blob/main/docs/installation.md)
- [Configuration](https://github.com/acceleratedscience/omgui/blob/main/docs/config.md)
- [GUI](https://github.com/acceleratedscience/omgui/blob/main/docs/gui.md) - Graphical user interface for molecules and data
- [File Browser](https://github.com/acceleratedscience/omgui/blob/main/docs/gui.md#1-file-browser)
- [Molecule Viewer](https://github.com/acceleratedscience/omgui/blob/main/docs/gui.md#2-molecule-viewer)
- [Molset Viewer](https://github.com/acceleratedscience/omgui/blob/main/docs/gui.md#3-molset-viewer)
- [Molecule Working Set](https://github.com/acceleratedscience/omgui/blob/main/docs/gui.md#5-molecule-working-set)
- [molviz](https://github.com/acceleratedscience/omgui/blob/main/docs/molviz.md) - Sub-module for molecule visualization
- [chartviz](https://github.com/acceleratedscience/omgui/blob/main/docs/chartviz.md) - Sub-module for chart visualisation
- [about](https://github.com/acceleratedscience/omgui/blob/main/docs/about.md)
<br><br><br><br><br><br><br><br><br><br>
## Troubleshooting
<!-- Blocker port -->
<details>
<summary>Shutting down a blocked port</summary>
<br>
> 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)`
</details>
<!-- Inspect config -->
<details>
<summary>Inspecting config</summary>
<br>
> To get an overview of your current configuration including the source of each value, you can run:
>
> ```python
> from omgui import config
>
> config.report()
> ```
>
> For more, visit [config documentation](https://github.com/acceleratedscience/omgui/blob/main/docs/config.md)
</details>
<details>
<summary>Inspecting context</summary>
<br>
> To debug your current context (which sets your workspace), you can run:
>
> ```
> import omgui
>
> omgui.get_context()
> ```
</details>
<!--
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pip install --upgrade build twine
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python build_scripts/remove_dist.py
# Build
python -m build
# Test upload (optional)
twine upload --repository testpypi dist/*
# Actual upload
twine upload dist/*
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