Introduction

This package contains the chemistry functions for REINVENT.

Installation

To install in REINVENT's environment either install from repo or use pip install reinvent-chemistry 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_chemistry
[...]
$ conda activate reinvent_chemistry

Run tests

The tests use the unittest package testing framework; 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/*