qc-selector

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

Citation

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

@article{
    TO BE ADDED LATER
}

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 .

See https://selector.qcdevs.org for full details.

Metadata

Release files for qc-selector 0.0.2.post1

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for qc-selector 0.0.2.post1
File	Size	Uploaded
qc_selector-0.0.2.post1.tar.gz	120.3 kB	Oct 6, 2024	Details

Built distribution (wheel)

Table of built distributions (wheels) for qc-selector 0.0.2.post1
File	Interpreter	ABI	Platform	Reset
qc_selector-0.0.2.post1-py3-none-any.whl 104.9 kB Oct 6, 2024	Python 3	none	any	Details

Total release size: 225.2 kB

Release files / qc_selector-0.0.2.post1.tar.gz

Download URL	qc_selector-0.0.2.post1.tar.gz
Size	120.3 kB
Tags	Source
SHA-256 checksum How to use checksums	`e1fcf8ea9fa65ac4051d6ab95c5f20e775bff9d5b6f0b51c0fd855a325d171dd`
BLAKE2b-256 checksum How to use checksums	`043a55c6f28968e2a9d6d747a2913aa56988b5d16b8338b4cf3b34a491100fd6`
Upload date	Oct 6, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.7`

Release files / qc_selector-0.0.2.post1-py3-none-any.whl

Download URL	qc_selector-0.0.2.post1-py3-none-any.whl
Size	104.9 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`ffe7ed571b22cec978eea9053baae2dd5ebb10655ecfdb2f2e5b3444c6ed6f08`
BLAKE2b-256 checksum How to use checksums	`df96d1edbfd377cf097755b25230bb960563edfe3dfafbc11571e7016913db7e`
Upload date	Oct 6, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.7`