Pipelines Utils (RDKit)

A repository of common Informatics Matters pipelines utilities shared between a number of Pipelines repositories that rely on the RDKit open source cheminformatics software.

Execution environment

You will need: -

• Conda
• Python (ideally v3)

The pipelines are based on the RDKit Open-Source Cheminformatics Software and are best executed from within a suitably configured Conda environment. You may need to install some additional modules before you can run the tests, these dependencies are captured in our own example-requirements.txt file and installed as normal:

$ pip install -r example-requiremenmts.txt

The module utilities should support both Python 2 and 3 but we recommend any modules/pipelines you write support both flavours.

Publishing to PyPI

This project's structure is similar to pipelines-utils. For details on how to publish to pip refer to its documentation.