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|
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
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()
Check out the
panel-chemistry reference guides on Binder
|Guide||Github Notebook||Jupyter Notebook||Jupyter Labs||Panel Apps|
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
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.