Welcome to QC-Selector’s Documentation!

Welcome to QC-Selector’s Documentation!#

Selector is a free, open-source, and cross-platform Python library designed to help you effortlessly identify the most diverse subset of molecules from your dataset. Please use the following citation in any publication using Selector library:

“TO be added”

The Selector source code is hosted on GitHub and is released under the GNU General Public License v3.0. We welcome any contributions to the Selector library in accordance with our Code of Conduct; please see our Contributing Guidelines. Please report any issues you encounter while using Selector library on GitHub Issues. For further information and inquiries please contact us at qcdevs@gmail.com.

Why QC-Selector?#

Selecting diverse and representative subsets is crucial for the data-driven models and machine learning applications in many science and engineering disciplines, especially for molecular design and drug discovery. Motivated by this, we develop the Selector package, a free and open-source Python library for selecting diverse subsets.

The Selector library implements a range of existing algorithms for subset sampling based on the distance between and similarity of samples, as well as tools based on spatial partitioning. In addition, it includes seven diversity measures for quantifying the diversity of a given set. We also implemented various mathematical formulations to convert similarities into dissimilarities.

Installation#

It is recommended to install selector within a virtual environment. To create a virtual environment, we can use the venv module (Python 3.3+, https://docs.python.org/3/tutorial/venv.html), miniconda (https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or pipenv (https://pipenv.pypa.io/en/latest/).

Installing from PyPI#

To install selector with pip, we can install the latest stable release from the Python Package Index (PyPI) as follows:

    # install the stable release.
    pip install qc-selector

Installing from The Prebuild Wheel Files#

To download the prebuilt wheel files, visit the PyPI page and GitHub releases.

    # download the wheel file first to your local machine
    # then install the wheel file
    pip install file_path/qc_selector-0.0.2b12-py3-none-any.whl

Installing from the Source Code#

In addition, we can install the latest development version from the GitHub repository as follows:

    # install the latest development version
    pip install git+https://github.com/theochem/Selector.git

We can also clone the repository to access the latest development version, test it and install it as follows:

    # clone the repository
    git clone git@github.com:theochem/Selector.git

    # change into the working directory
    cd Selector
    # run the tests
    python -m pytest .

    # install the package
    pip install .
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