Wrapper for RDKit's RunReactants to improve stereochemistry handling
- RDKit (version >= 2019)
- Python (version >= 3.5)
To install RDChiral run
pip install rdchiral
To get the most recent version reflected by this git repo, install with
pip install -e "git://github.com/connorcoley/rdchiral.git#egg=rdchiral"
A fast C++ implementation (rdchiral_cpp) is available as a drop-in replacement. It provides ~10x speedup. To install from anaconda, run
conda install -c conda-forge -c ljn917 rdchiral_cpp
See rdchiral/main.py for a brief description of expected behavior and a few basic examples of how to use the wrapper.
See rdchiral/test/test_rdchiral.py for a small set of test cases described here