Metadata-Version: 2.1
Name: reinvent-scoring
Version: 0.0.60
Summary: Scoring functions for Reinvent
Home-page: https://bitbucket.astrazeneca.net/scm/com/reinvent_scoring.git
Author: MolecularAI
Author-email: patronov@gmail.com
License: UNKNOWN
Description: # 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/*`
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
