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 0.1.0
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-0.1.0.tar.gz | 120.6 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| qc_selector-0.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 225.7 kB
Release files / qc_selector-0.1.0.tar.gz
| Download URL | qc_selector-0.1.0.tar.gz |
|---|---|
| Size | 120.6 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
425baa8a653bd9b92d6da562796f375312dac30b0f987a09a3c22309ca690e2b
|
|
BLAKE2b-256 checksum How to use checksums |
749beb3bf32d1764701a24ab28b6293db7513686ee3cc1ed5d1d1885cff91a4f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 27, 2025.
Transparency logRelease files / qc_selector-0.1.0-py3-none-any.whl
| Download URL | qc_selector-0.1.0-py3-none-any.whl |
|---|---|
| Size | 105.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
ffa8fb2ed74fdbe9b6882294f12266a6ef5be4f3b5768ab337fab5be10fef5dd
|
|
BLAKE2b-256 checksum How to use checksums |
518c233f6f13540b6f383a2cf5c502de61a20b1a6d1b66933c8523bc74755fb0
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 27, 2025.
Transparency log
