SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis.

ABSTRACT: Computational modeling of chemical reactions is fundamental to modern synthetic chemistry but is often hindered by a fragmented software ecosystem and the complexity of accurately representing the reaction mechanisms. To address this, we introduce SynKit, an open-source Python library that provides a unified, chemically intuitive framework for reaction informatics. SynKit performs core tasks such as reaction canonicalization and transformation classification, while other functionalities─such as synthetic route construction through rule composition─are supported through integration with external libraries. The newly introduced Mechanistic Transition Graph extends the traditional net-change representation of the Imaginary Transition State by explicitly modeling the sequence of

SUBMITTER: Phan TL 

PROVIDER: S-EPMC12728950 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature