🧪 Panel-Chemistry

We want to

• make it super simple to do exploratory data analysis and develop high-quality Panel data apps within the domain of chemistry.

We provide

• the panel-chemistry python package of chemistry components for Panel.
• example notebooks and data apps.

You can install and use the package as simple as.

pip install panel-chemistry

import panel as pn 
from panel_chemistry.pane import NGLViewer # panel_chemistry needs to be imported before you run pn.extension()

pn.extension("ngl_viewer", sizing_mode="stretch_width", template="fast")

NGLViewer(object="1CRN", background="#F7F7F7", min_height=700, sizing_mode="stretch_both").servable()

⭐ Support

Please support Panel and awesome-panel by giving the projects a star on Github:

• holoviz/panel.
• awesome-panel/awesome-panel.

Thanks

❤️ Contribute

You can find good first issues in the issue tracker. To get started check out the DEVELOPER_GUIDE.

I would love to support and receive your contributions. Thanks.

.

📙 How to

Below we describe how to install and use this project.

🚀 Install for usage

You can install the package with pip

pip install panel-chemistry

or conda

conda install -c conda-forge panel-chemistry

👩‍🏫 Explore the examples online

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

👩‍🏫 Explore the examples locally

Run

pip install pip -U
pip install panel-chemistry[all]
git clone https://github.com/awesome-panel/panel-chemistry.git
cd panel-chemistry/examples

Then run

jupyter lab

or

panel serve reference/*.ipynb

🏃 Serve a data app

Add the below to a python file or notebook

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()

Run panel serve name_of_app.py or panel_serve name_of_notebook.ipynb.