Deriver

Documentation in progress. See contrib.examples.basic_usage_example.py for a basic usage example.

Requirements

Requires rdkit to be installed, along with everything in requirements.txt.

To use the derive_local_space() method, you will need to make or use a prexisting fragment database. You can find more information here: https://github.com/DrrDom/crem

Paper

Reeves, S., DiFrancesco, B., Shahani, V., MacKinnon, S., Windemuth, A., & Brereton, A. E. (2020). Assessing methods and obstacles in chemical space exploration. Applied AI Letters.

Installation

rdkit can be installed on Ubuntu 18.04 or 20.04 using the provided script:

https://github.com/cyclica/rdkit-installer

Source that environment once created, then you may install deriver using pip: pip install deriver, or by cloning this repo and from the cloned directory running: pip install -e .

To-do:

• unit testings and code coverage
• refactor filter module to be better and more polymorphic
• create a means to combine multiple derive_* methods into a single function, polymorphically