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
}

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/). We use miniconda in the following example to create a virtual environment:

    # Create and activate qcdevs conda environment (optional, but recommended)
    conda create -n qcdevs python=3.11
    conda activate qcdevs

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

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

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

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

Source distribution for qc-selector 0.0.2b10
File	Size	Uploaded
qc_selector-0.0.2b10.tar.gz	116.4 kB	Sep 8, 2024	Details

Table of built distributions (wheels) for qc-selector 0.0.2b10
File	Interpreter	ABI	Platform	Reset
qc_selector-0.0.2b10-py3-none-any.whl 99.8 kB Sep 8, 2024	Python 3	none	any	Details

Total release size: 216.1 kB

Download URL	qc_selector-0.0.2b10.tar.gz
Size	116.4 kB
Tags	Source
SHA-256 checksum How to use checksums	`bfe18562054b2d3ae9aa56d793a7ac45e9591a4a29eaf4951957b67c11f715bb`
BLAKE2b-256 checksum How to use checksums	`fef81a92f7510d0da35e06a48dd195e951858703d402442fc93eaf68eacd8fc5`
Upload date	Sep 8, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.5`

Download URL	qc_selector-0.0.2b10-py3-none-any.whl
Size	99.8 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`c3b705f0c7e99c5c96d7b4528cc92ea977f342a6e047c651273be84d8152678d`
BLAKE2b-256 checksum How to use checksums	`e4727da514256ae658b1a70752473c78bf4d574412593491585744352d66fec3`
Upload date	Sep 8, 2024
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/5.1.1 CPython/3.12.5`