🧪 Panel-Chemistry

👨‍🔬📈🛠️🐍❤️

The purpose of the panel-chemistry project is to make it really easy for you to do exploratory data analysis and build powerful data and viz tools within the domain of Chemistry using Python and HoloViz Panel.

Check out the panel-chemistry examples on Binder

Jupyter Notebook	Jupyter Labs	Panel Apps

🏁 Background

This project was started by the discussion How to display JSME molecular editor with Panel? in the Panel Community Forum

🏃 Getting Started

pip install panel-chemistry

or with conda

conda install -c conda-forge panel-chemistry

Run the below in a Notebook or using panel serve NAME_OF_SCRIPT.py.

import panel as pn
from panel_chemistry.widgets import JSMEEditor

pn.extension("jsme", sizing_mode="stretch_width")

smiles="N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O"
editor = JSMEEditor(value=smiles, height=500, format="smiles")

editor.servable()

👩‍🏫 Examples

Check out the panel-chemistry reference guides on Binder

Guide	NB Viewer	Github Notebook	Jupyter Notebook	Jupyter Labs	Panel Apps
JSME Editor	View	View
NGL Viewer	View	View
PDBe_MolStar	View	View
Py3DMol Pane	View	View

💡 Inspiration

• Awesome Python Chemistry
• Dash Bio
• JSME Editor and Test Page
• 3DMol.js and py3Dmol
• RDKit
• RDKit IPython Tools

🎁 Contributing

If you want to contribute reach out via Github Issues or in the Contributor Community Forum on Gitter: https://gitter.im/panel-chemistry/community#

For more details see the Developer Guide

FAQ

📰 Change Log

• 0.0.12: Add PDBeMolstar component and py.typed file
• 0.0.11: Add LICENSE and VERSION files to package. Now available on conda-forge
• 0.0.10: Update to Panel 0.12.6.
• 0.0.9: Add Py3DMol pane. Update to Panel 0.12.4.