https://github.com/simonboothroyd/splore

A GUI for exploring sets of molecules
https://github.com/simonboothroyd/splore

Last synced: 20 days ago
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A GUI for exploring sets of molecules

• Host: GitHub
• URL: https://github.com/simonboothroyd/splore
• Owner: SimonBoothroyd
• License: mit
• Created: 2022-01-03T19:45:07.000Z (almost 3 years ago)
• Default Branch: main
• Last Pushed: 2023-01-13T02:04:39.000Z (almost 2 years ago)
• Last Synced: 2023-08-09T05:45:07.361Z (over 1 year ago)
• Language: Python
• Size: 365 KB
• Stars: 3
• Watchers: 1
• Forks: 2
• Open Issues: 6
• Metadata Files:
  • Readme: README.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE

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README

        
## Scroll through and exPLORE molecule sets

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

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

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

molecules.

![The GUI provided by `splore`](docs/gui.png)

### Getting Started

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

```shell

# Load molecules from a local file

splore --file path-to-molecules.sdf

# Load molecules from a public QCArchive dataset

splore --qcf-dataset "OpenFF BCC Refit Study COH v1.0" --qcf-datatype basic

splore --qcf-dataset "OpenFF Rowley Biaryl v1.0" --qcf-datatype td

```

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

```shell

splore --help                                                                   

Usage: splore [OPTIONS]

Options:

  --file FILE                    The path to the file of molecules (.smi,

                                 .sdf, .sdf.gz) to display.

  --qcf-dataset TEXT             The name of a QC dataset stored in the public

                                 QCArchive to extract the molecules to

                                 visualize from.

  --qcf-datatype [basic|opt|td]  The type of dataset referenced by the 

                                 `--qcf-dataset` input.

  --port INTEGER                 The port to run the GUI on.  [default: 8000;

                                 required]

  --help                         Show this message and exit.

```

### Installation

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

```shell

conda install -c conda-forge -c simonboothroyd splore

```

#### From Source

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

```shell

conda env create --name splore --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 develop

```

### License

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

### Copyright

Copyright (c) 2021, Simon Boothroyd