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.

panel-chemistry-teaser

Check out the panel-chemistry examples on Binder

Jupyter Notebook Jupyter Labs Panel Apps
Binder Binder Binder

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

editor.servable()

JSME Editor

👩‍🏫 Examples

Check out the panel-chemistry reference guides on Binder

Guide Github Notebook Jupyter Notebook Jupyter Labs Panel Apps
JSME Editor View Binder Binder Binder
NGL Viewer View Binder Binder Binder

GitHub

https://github.com/MarcSkovMadsen/panel-chemistry