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Getting Started with the RDKit in Python — The RDKit 2026.03.2 documentation

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Beginning with the 2019.03 release, the RDKit is no longer supporting Python 2. If you need to continue using Python 2, please stick with a release from the 2018.09 release cycle. This document is intended to provide an overview of how one can use the RDKit functionality from Python. It’s not comprehensive and it’s not a manual. If you find mistakes, or have suggestions for improvements, please either fix them yourselves in the source document (the .rst file) or send them to the mailing list: rdkit-devel@lists.sourceforge.net In particular, if you find yourself spending time working out how to do something that doesn’t appear to be documented please contribute by writing it up for this document. Contributing to the documentation is a great service both to the RDKit community and to your future self. The majority of the basic molecular functionality is found in module rdkit.Chem: Individual molecules can be constructed using a variety of approaches: All of these functions return a rdkit

Important note¶ Beginning with the 2019.03 release, the RDKit is no longer supporting Python 2. If you need to continue using Python 2, please stick with a release from the 2018.09 release cycle. What is this?¶ This document is intended to provide an overview of how one can use the RDKit functionality from Python. It’s not comprehensive and it’s not a manual. If you find mistakes, or have suggestions for improvements, please either fix them yourselves in the source document (the .rst file) or send them to the mailing list: rdkit-devel@lists.sourceforge.net In particular, if you find…

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