lilyminium / molesp

Generate and visualize the ESP at the surface of a molecule

Molecule ESP Viewer

The molesp framework aims to offer a simple set of tools for generating and visualizing the electrostatic potential (ESP) projected onto the scaled van der Waal surface of a molecule.

Getting Started

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

molesp --smiles "C"

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

molesp --help                                                                   
Usage: molesp [OPTIONS]

Options:
  --...

Installation

The framework and its required dependencies can be installed using conda:

conda install -c conda-forge -c simonboothroyd molesp

From Source

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

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

after which the GUI can be built by running:

python setup.py build_gui

and the package installed in the normal ways, e.g.:

python setup.py install

License

The main package is release under the MIT license.

Copyright

Copyright (c) 2022, Simon Boothroyd