Trident Chemwidgets

The Trident Chemwidgets package contains Jupyter-based interactive widgets that provide an interface to chemical datasets. This package includes widgets for chemical input, data distribution analysis and splitting, and atom-level visualizations. The video below gives an overview of the included functionality.

Quickstart

To get started with trident_chemwidgets, install with pip:

pip install trident-chemwidgets

or with conda:

conda install -c conda-forge trident-chemwidgets

Then, if using Jupyter Lab, you may need to run:

jupyter labextension install trident-chemwidgets

If the widgets still are not usable after simple installation, check out Installation.

Contents

Getting started

• Introduction
  • Inputs
  • Data visualization
  • Outputs
• Installation
  • JupyterLab activation
  • Notebook activation
  • Installation issues

Usage

• Widgets
  • Histogram
  • InteractiveMolecule
  • JSME
  • Scatter
• Examples
  • Using the Histogram widget
  • Using the InteractiveMolecule widget
  • Using the JSME widget
  • Using the Scatter widget

Development

• Developer install

API

• trident-chemwidgets
  • setup module
  • trident_chemwidgets package