Description:
qcselector 0.0.2b12
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 .
More
See https://selector.qcdevs.org for full details.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Files:
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