https://github.com/ubccr/cockatoo

A similarity metric for macromolecular crystallization conditions
https://github.com/ubccr/cockatoo

cocktail similarity-score x-ray-crystallography

Last synced: about 1 month ago
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A similarity metric for macromolecular crystallization conditions

• Host: GitHub
• URL: https://github.com/ubccr/cockatoo
• Owner: ubccr
• License: gpl-3.0
• Created: 2014-02-14T18:53:43.000Z (almost 11 years ago)
• Default Branch: master
• Last Pushed: 2023-07-06T21:40:53.000Z (over 1 year ago)
• Last Synced: 2024-10-01T18:46:11.092Z (3 months ago)
• Topics: cocktail, similarity-score, x-ray-crystallography
• Language: Python
• Size: 1.22 MB
• Stars: 0
• Watchers: 4
• Forks: 3
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • Changelog: ChangeLog.rst
  • License: LICENSE

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README

        
# A similarity metric for macromolecular crystallization conditions

![Cockatoo][logo]

## What is cockatoo?

cockatoo is an implementation of a similarity metric used in the comparison of

macromolecular crystallization conditions (or cocktails).

Documention is online at: http://ubccr.github.io/cockatoo/

## Install with Conda

First download and installed either [Anaconda](https://www.anaconda.com/distribution/) or

[Miniconda](https://docs.conda.io/en/latest/miniconda.html).

Create a new conda environment, checkout the cockatoo source code, and install

the dependencies:

```

    $ conda create -c keiserlab -c rdkit -c sdaxen --name cockatoo-dev e3fp

    $ conda activate cockatoo-dev

    # Note on Linux may want to install ncurses if using Miniconda

    $ conda install -c default ncurses

    $ git clone git://github.com/ubccr/cockatoo.git cockatoo

    $ cd cockatoo

    $ pip install -e .

```

## License

cockatoo is released under the GNU General Public License ("GPL") Version 3.0.

See the LICENSE file.

[logo]: docs/images/cockatoo-logo-lg.jpg "Cockatoo Logo"