rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Requirements

• RDKit (version >= 2019)
• Python (version >= 3.5)

Installation

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"

Fast C++ version (rdchiral_cpp)

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

Documentation

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