Data Sets, Tools & Workflows
Data sets, tools and workflows
C-CAS is committed to making all data sets, tools and workflows freely available to the scientific community. This page provides a one-stop list of C-CAS contributions to the field of data chemistry, together with the publications and, where available, tutorial material developed within C-CAS. In addition, the DOI links to datasets are given on the publication pages. If you use the data sets and tools, please ensure to cite the appropriate publications and DOIs. C-CAS tools can also be found on the Center's GitHub page linked below.
Tools, Workflows, and Code
Explore data chemistry tools, workflows, and code developed by members of C-CAS. These resources are designed to support researchers in applying data-driven and computational approaches to chemical synthesis.
Datasets
Explore datasets developed and curated by C-CAS members. Additional datasets associated with our research can also be found on the individual publications listed on our Publications page.
Feature Libraries
Explore feature libraries developed by C-CAS members for use in computational and data-driven chemistry. These resources provide curated molecular and chemical representations designed to support machine learning, modeling, and chemical discovery.
Other Resources
Explore additional resources for data chemistry. Many of these tools were developed with input from, or in collaboration with, C-CAS members.