amethyst-rdkit

An analogue generator.


Keywords
chemistry, analogues, combinatorial, rdkit
License
LGPL-3.0-only
Install
pip install amethyst-rdkit==1.1

Documentation

amethyst - an analogue generator


It takes core molecule and list of R-groups and returns all possible combinations. For now documentation is available in the code via docstrings with more in-depth one being planned for the future.

Requires rdkit for core functionality and click for CLI access.