https://github.com/simonboothroyd/molesp

Generate and visualize the ESP at the surface of a molecule
https://github.com/simonboothroyd/molesp

Last synced: 17 days ago
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Generate and visualize the ESP at the surface of a molecule

• Host: GitHub
• URL: https://github.com/simonboothroyd/molesp
• Owner: SimonBoothroyd
• License: other
• Created: 2022-04-23T10:56:28.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2022-11-15T23:11:40.000Z (about 2 years ago)
• Last Synced: 2023-03-05T22:12:35.663Z (almost 2 years ago)
• Language: Python
• Homepage:
• Size: 88.9 KB
• Stars: 3
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE

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README

        
## Molecule ESP Viewer

[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/SimonBoothroyd/molesp.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/SimonBoothroyd/molesp/context:python)

[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)

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:

```shell

molesp --smiles "C"

```

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

```shell

molesp --help                                                                   

Usage: molesp [OPTIONS]

Options:

  --...

```

### Installation

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

```shell

conda install -c conda-forge -c simonboothroyd molesp

```

#### From Source

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

```shell

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

```

after which the GUI can be built by running:

```shell

python setup.py build_gui

```

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

```shell

python setup.py install

```

### License

The main package is release under the [MIT license](LICENSE). 

### Copyright

Copyright (c) 2022, Simon Boothroyd