Scoring functions for Reinvent
Project 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/*
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