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rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Requirements

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