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Install Conda
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Clone this Git repository
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Open a shell, and go to the repository and create the Conda environment:
$ conda env create -f reinvent.yml
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Activate the environment:
$ conda activate reinvent.v3.0
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Use the tool.
There is another repository containing useful jupyter
notebooks related to REINVENT
called ReinventCommunity. Note, that it uses a
different conda
environment to execute, so you have to set up a separate environment.
For concrete examples, you can check out the Jupyter notebook examples in the ReinventCommunity repo.
Running each example will result in a template file.There are templates for many running modes.
Each running mode can be executed by python input.py some_running_mode.json
after activating the environment.
Templates can be manually edited before using. The only thing that needs modification for a standard run are the file
and folder paths. Most running modes produce logs that can be monitored by tensorboard
.
The REINVENT project uses the unittest
framework for its tests; before you run them you first have to create a
configuration, which the tests will use.
In the project directory, create a config.json
file in the configs/
directory; you can use the example
config (example.config.json
) as a base. 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 a configuration and your license can be read, you can run the tests.
$ python main_test.py