qc-selector

Pre-release

This release is a pre-release and may not be stable for production use.

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 0.0.2b12

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 0.0.2b12
File	Size	Uploaded
qc_selector-0.0.2b12.tar.gz	116.7 kB	Sep 10, 2024	Details

Built distribution (wheel)

Table of built distributions (wheels) for qc-selector 0.0.2b12
File	Interpreter	ABI	Platform	Reset
qc_selector-0.0.2b12-py3-none-any.whl 99.9 kB Sep 10, 2024	Python 3	none	any	Details

Total release size: 216.6 kB

Release files / qc_selector-0.0.2b12.tar.gz

Download URL	qc_selector-0.0.2b12.tar.gz
Size	116.7 kB
Tags	Source
SHA-256 checksum How to use checksums	`9645d55a5632d6da01f321610abdec5ed4e04685407717fa73ec77ffb0a1e648`
BLAKE2b-256 checksum How to use checksums	`fd354efdd8b17d841221014ff89073b9d62e1003f0de184441b7d64bbba31448`
Upload date	Sep 10, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.6`

Release files / qc_selector-0.0.2b12-py3-none-any.whl

Download URL	qc_selector-0.0.2b12-py3-none-any.whl
Size	99.9 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`070a5971eddd0b223ee327793146977a00ae650943b213a328431fc1fa83d8df`
BLAKE2b-256 checksum How to use checksums	`2b23d04fbf512a0bc5c2c331494f7d4cea8e408b20d47494eb57b59b394f4d78`
Upload date	Sep 10, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.6`