RDKit is an open-source cheminformatics toolkit — the standard for structure validation, molecular descriptors, and property calculations across research and industry.
How Moleculix uses it
Anything you build by hand in Moleculix++ can be checked and analyzed through RDKit, without switching tools:
- Validate that a hand-built structure is chemically sound
- Compute molecular descriptors and standard properties
- Catch structural issues (bad valence, impossible geometry) before they reach a simulation
- Surface property data alongside the 3D model you’re editing
Scriptable via Python
RDKit access isn’t limited to the built-in checks. Through Moleculix++’s Python bindings, you can call RDKit directly on any structure in the engine — run custom descriptor calculations, validate a whole batch of structures, or plug the results into your own analysis pipeline.