Interactive Plots with Molecular Annotations

This framework provides a set of functionalities for creating interactive plots that are annotated with molecular structures using the bokeh library.

Installation

The package and its dependencies can be installed using the conda package manager:

conda install -c conda-forge plotmol

Getting Started

See the examples directory for an example of this framework in use.

Development

A development conda environment can be created and activated by running:

make env
conda activate plotmol

The environment will include all example and development dependencies, including linters and testing apparatus.

Unit / example tests can be run using:

make test
make test-examples

The codebase can be formatted by running:

make format

or checked for lint with:

make lint

License

The main package is release under the MIT license.

Copyright

Copyright (c) 2023, Simon Boothroyd