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
}
Web Server
We have a web server for the selector library at https://huggingface.co/spaces/QCDevs/Selector.
For small and prototype datasets, you can use the web server to select a diverse subset of your
dataset and compute the diversity metrics, where you can download the selected subset and the
computed diversity metrics.
Installation
It is recommended to install selector within a virtual environment. To create a virtual
environment, we can use the venv module (Python 3.9+,
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-0.1.0-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 .
More
See https://selector.qcdevs.org for full details.
5 maintainers
Metadata
5 maintainers
Release files for qc-selector 0.1.1
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Source distribution (sdist)
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|---|---|---|---|
| qc_selector-0.1.1.tar.gz | 120.7 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qc_selector-0.1.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 225.9 kB
Release files / qc_selector-0.1.1.tar.gz
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| Uploaded via |
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