scikit-chem

scikit-chem is a high level cheminformatics library, built on the excellent RDKit, aimed to integrating with the Scientific Python Stack. scikit-chem is a high level cheminformatics library built on rdkit that aims to integrate with the Scientific Python Stack by promoting interoperativity with libraries such as pandas and scikit-learn, and emulating similar patterns and APIs as found in those libraries.

Some notable features include:

• Pythonic core API
• Consistent, declarative interfaces for many cheminformatics tasks, including:
  • Reading file formats
  • Chemical standardization
  • Conformer generation
  • Filtering
  • Feature calculation
  • Pipelining
• A simple interface for chemical datasets
• Structure visualization
• Interactivity in Jupyter Notebooks

scikit-chem should be thought of as a simple complement to the excellent rdkit - scikit-chem objects are subclasses of rdkit objects, and as such, the two libraries can usually be used together easily when the advanced functionality of rdkit is required.

See the quickstart guide in the documentation for an example workflow using scikit-chem.