This release is a pre-release and may not be stable for production use.
The Selector Library
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/). 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
More
See https://selector.qcdevs.org for full details.
5 maintainers
Metadata
5 maintainers
Release files for qc-selector 0.0.2b8
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| qc_selector-0.0.2b8.tar.gz | 116.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qc_selector-0.0.2b8-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 216.0 kB
Release files / qc_selector-0.0.2b8.tar.gz
| Download URL | qc_selector-0.0.2b8.tar.gz |
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| Size | 116.3 kB |
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Release files / qc_selector-0.0.2b8-py3-none-any.whl
| Download URL | qc_selector-0.0.2b8-py3-none-any.whl |
|---|---|
| Size | 99.7 kB |
| Tags | Python 3 |
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