theochem / DiverseSelector

Methods for selecting diverse (molecular) database.

Home Page:https://selector.qcdevs.org

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DiverseSelector

This project supports Python 3.7+ GPLv3 License GitHub Actions CI Tox Status codecov Language grade: Python

The DiverseSelector library provides methods for selecting a diverse subset of a (molecular) dataset.

Citation

Please use the following citation in any publication using DiverseSelector library:

@article{
}

Dependencies

The following dependencies are required to run DiverseSelector properly,

Installation

To install DiverseSelector using the conda package management system, install miniconda or anaconda first, and then:

    # Create and activate myenv conda environment (optional, but recommended)
    conda create -n myenv python=3.6
    conda activate myenv

    # Install the stable release.
    conda install -c theochem qc-

To install DiverseSelector with pip, you may want to create a virtual environment, and then:

    # Install the stable release.
    pip install qc-

See HTML for full details.

About

Methods for selecting diverse (molecular) database.

https://selector.qcdevs.org

License:GNU General Public License v3.0


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