Dataset Associated with the Manuscript "Path Toward High-Throughput Synthesis Planning via Performance Benchmarking"

In the frame of the chemistry automation program of the NCATS/NIH, called "ASPIRE", we developed an evidence-based computer aided synthesis planning (CASP) platform that is built on a central reaction knowledge graph. With the help of the ASPIRE Integrated Computational Platform's Application Programming Interface (AICP API) it is possible to identify synthesis routes for robotic platforms in an autonomous manner. The goal of the study associated with the enclosed dataset was to achieve a level of performance in terms of synthesis route identification that facilitates autonomous chemical synthesis in a high-throughput setting. A combination of network theoretical and data engineering approaches led to a breakthrough, which enabled us to realize the aim of the study.

Here we include the input dataset as well as output files generated during the various analyses of the study.