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Questions about using RDKit in matter modeling workflows.

Open source toolkit for cheminformatics

  • Business-friendly BSD license
  • Core data structures and algorithms in C++
  • Python 3.x wrappers generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • 2D and 3D molecular operations
  • Descriptor generation for machine learning
  • Molecular database cartridge for PostgreSQL
  • Cheminformatics nodes for KNIME (distributed from the KNIME community site: