Splore - a simple graphical interface for scrolling through and exploring data sets of molecules

Scroll through and exPLORE molecule sets

The splore framework aims to offer a simple graphical interface for scrolling through and exploring data sets of molecules.

Getting Started

The GUI can easily be launched from the command line using the splore command:

splore --file path-to-molecules.sdf

A full list of options can be printed using the --help flag:

splore --help                                                                   
Usage: splore [OPTIONS]

Options:
  --file FILE     The path to the file of molecules (.smi, .sdf, .sdf.gz) to
                  display.  [required]
  --port INTEGER  The port to run the GUI on.  [default: 8000; required]
  --help          Show this message and exit.

In this example we will be generating a small set of imines which have been functionalised with different aryl and alkyl substituents.

Installation

The required dependencies for this framework can be installed using conda:

conda env create --name splore --file devtools/conda-envs/test-env.yaml
python setup.py develop

Next to build the GUI itself using NodeJS, run:

cd frontend
npm install
npm run build -- -c production --output-path ../splore/_static --resources-output-path --deploy-url static/
cd ..

License

The main package is release under the MIT license.

Copyright

Copyright (c) 2021, Simon Boothroyd