PyPI 官网下载 | reinvent_scoring-0.0.50.tar.gz

# Introduction This package contains the scoring functions for REINVENT. # Installation To install in REINVENT's environment either install from repo or use `pip install reinvent-scoring` for the latest official release. # Developing ## Setup environment You can use Conda to create an environment with all the necessary packages installed. ``` $ conda env create -f reinvent_scoring [...] $ conda activate reinvent_scoring ``` ## Run tests The tests use the `unittest` package testing framework. Before you can run the tests make sure that you have created a `config.json`file in the `reinvent_scoring/configs` directory. There is an example config in the same directory, which you can base your own config off of. Make sure that you set `MAIN_TEST_PATH` to a non-existent directory; it is where temporary files will be written during the tests; if it is set to an existing directory, that directory will be removed once the tests have finished. Some tests require a proprietary OpenEye license; you have to set up a few things to make the tests read your license. The simple way is to just set the `OE_LICENSE` environment variable to the path of the file containing the license. If you just want to set the license in the `reinvent_scoring` Conda environment, it is a bit more complicated, but you only have to do it once. ``` (reinvent-scoring) $ cd $CONDA_PREFIX $ mkdir -p etc/conda/activate.d $ mkdir -p etc/conda/deactivate.d ``` Put the following in `etc/conda/activate.d/env_vars.sh`. ``` #!/bin/sh export OE_LICENSE='</path/to/your/oe_license/file>' ``` And put the following in `etc/conda/deactivate.d/env_vars.sh`. ``` #!/bin/sh unset OE_LICENSE ``` Once you have created the files, deactivate and re-activate the environment, and `echo $OE_LICENSE` should output the path to the license file. Once you have created a config file and configured your environment, you can run the tests, located in the `unittest_reinvent` directory, by running ``` $ python main_test.py ``` # Building - Building: `python setup.py sdist bdist_wheel` - Upload build to test: `python -m twine upload --repository testpypi dist/*` - Upload build: `python -m twine upload dist/*`