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Wrapper for RDKit's RunReactants to improve stereochemistry handling

Project description

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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://"

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


See rdchiral/ for a brief description of expected behavior and a few basic examples of how to use the wrapper.

See rdchiral/test/ for a small set of test cases described here

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