Wrapper for RDKit's RunReactants to improve stereochemistry handling
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Project description
rdchiral_plus
Wrapper for RDKit's RunReactants to improve stereochemistry handling
This repository is a fork of rdchiral. It has been modified for improved performance, and is statically typed wherever possible so that it can be compiled with mypyc for faster execution. These modifications provide comparable speed to the fast (5-10x) C++ version (rdchiral_cpp), with all of the benefits of being written in Python. It is also pip installable and cross platform.
Requirements
- RDKit (version >= 2019)
- Python (version >= 3.9)
Installation
Install RDChiral with pip directly from this repo:
pip install git+https://github.com/denovochem/rdchiral_plus.git
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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