ubccr/cockatoo

A similarity metric for macromolecular crystallization conditions

A similarity metric for macromolecular crystallization conditions

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 or Miniconda.

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.