panel-chemistry 0.0.9

This package makes it easy to work with Chemistry using Python and HoloViz Panel

🧪 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 is just starting (2021-05-19) and not much more than an idea.

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

🏃 Getting Started

pip install 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
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

How do I Install with Conda?

You can do

conda install pip
pip install panel-chemistry

You can also include panel-chemistry in your environment.yaml file as described on Stack Overflow: Combining conda environment.yml with pip requirements.txt.

📰 Change Log

• 0.0.9: Add Py3DMol pane. Update to Panel 0.12.4.