RouteWise – An Integration Friendly Platformfor Interactive Synthesis Routes

Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular architecture enables seamless integration into diverse environments, including popular prototyping platforms like Jupyter Notebook/Lab. Essentially, RouteWise adopts a reactioncentric visualization, prioritizing the intuitive representation of synthetic transformations over isolated substances, thereby enhancing usability for chemists. The platform accepts a well-defined, efficient JSON input representing synthesis graphs with routes defined as node cover sets, effortlessly incorporating reaction provenance, metadata (e.g., class, conditions), inventory information, and enabling simultaneous visualization of both evidencebased and predicted routes (e.g., from ASKCOS). Furthermore, RouteWise supports multiple parallel user sessions via a centralized FastAPI server, ensuring data privacy while facilitating automated data transmission from any CASP system. Scientific Contribution: This unique combination of features makes RouteWise the first tool to deliver accessible, chemically intuitive, and robust visualization for the evolving CASP landscape .

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Publication Details

Journal
ChemRxiv
Published
2025-08-31
DOI
https://doi.org/10.26434/chemrxiv-2025-9n358
Primary Topic
Embedded Systems Design Techniques
Type
article
Field-Weighted Citation Impact
0.00

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article

RouteWise – An Integration Friendly Platformfor Interactive Synthesis Routes

Oleg V. Stroganov, Michael D. Samuel, Rob Gill, Gergely Zahoránszky-Köhalmi et al.
ChemRxiv
Embedded Systems Design Techniques
article

RouteWise – An Integration Friendly Platformfor Interactive Synthesis Routes

Oleg V. Stroganov, Michael D. Samuel, Rob Gill, Gergely Zahoránszky-Köhalmi, Carleen Maitland, Laura Brovold, Alexander G. Godfrey, Brandon Walker, Tania Khasanova, Ivan Grishagin, Thierry Masquelin, Ilia Vorontcov, Jeyaraman Soundararajan, Tim Palmer, William S. Cole, Jennifer King, Sridhar Vuyyuru, Nathan Miller, Dhatri V. L. Penna, Alexander Litvinov, Brett Yang, Uladzimir Pryshchep, Darya Liashchynskaya, Stefaniya Yanovich
article en

Abstract

Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular architecture enables seamless integration into diverse environments, including popular prototyping platforms like Jupyter Notebook/Lab. Essentially, RouteWise adopts a reactioncentric visualization, prioritizing the intuitive representation of synthetic transformations over isolated substances, thereby enhancing usability for chemists. The platform accepts a well-defined, efficient JSON input representing synthesis graphs with routes defined as node cover sets, effortlessly incorporating reaction provenance, metadata (e.g., class, conditions), inventory information, and enabling simultaneous visualization of both evidencebased and predicted routes (e.g., from ASKCOS). Furthermore, RouteWise supports multiple parallel user sessions via a centralized FastAPI server, ensuring data privacy while facilitating automated data transmission from any CASP system. Scientific Contribution: This unique combination of features makes RouteWise the first tool to deliver accessible, chemically intuitive, and robust visualization for the evolving CASP landscape .

ChemRxiv
Hatch (Canada) (CA), Rancho BioSciences (United States) (US), National Center for Advancing Translational Sciences (US)
National Institutes of Health, National Center for Advancing Translational Sciences
Openalex Percentile: Top 75%
Embedded Systems Design Techniques
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