The RDKit is an open-source cheminformatics toolkit with a business-friendly license. The toolkit has been open source for more than 13 years, and provides a broad range of cheminformatic functionality ranging from descriptor calculation through molecule standardization and to chemical reactions. The toolkit is useable from the C++. Python, Java, and C# programming languages as well as from within the KNIME Analytics Platform and the PostgreSQL relational database system. It has been integrated into a number of other open-source software projects and multiple commericial software tools.<br/><br/>In this presentation I will provide an overview of the RDKit's capabilities, talk about its use in other open-source projects and commercial software, highlight some of the interesting functionality introduced in the most recent releases, and close with a personal perspective on the history of open-source software in our field and some of the challenges (and rewards!) of running an active open-source project.

RDKit: Open-source cheminformatics from machine learning to chemical registration

2019 Fall National Meeting

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