Skip to main content

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Project description

PyPI version

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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

rdchiral-1.1.0.tar.gz (30.1 kB view hashes)

Uploaded source

Built Distribution

rdchiral-1.1.0-py3-none-any.whl (32.9 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page