Wrapper for RDKit's RunReactants to improve stereochemistry handling
Project description
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
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