Please note: this repository is no longer being maintained.

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/*