Scroll through and exPLORE molecule sets

Language grade: Python
License: MIT

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

The GUI provided by splore

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]

  --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.


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

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


The main package is release under the MIT license.


Copyright (c) 2021, Simon Boothroyd


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