The Open Reaction Database.

Area of Science:

• Chemistry
• Data Science
• Computational Chemistry

Background:

• Chemical reaction data is often unstructured across various sources like journals and lab notebooks.
• This lack of standardization hinders downstream applications, particularly in training machine learning models for chemistry.
• Existing data formats present significant barriers to accessing and utilizing valuable chemical reaction information.

Purpose of the Study:

• To introduce the Open Reaction Database (ORD), an open-access schema and infrastructure.
• To standardize the storage and sharing of organic reaction data.
• To facilitate advanced computational chemistry applications through accessible data.

Main Methods:

• Developed an open-access schema for structuring organic reaction data.
• Established a centralized data repository for chemical reactions.
• Made the schema, data, supporting code, and user interfaces publicly available on GitHub.
• Ensured the schema supports diverse experimental technologies, including high-throughput and flow chemistry.

Main Results:

• The Open Reaction Database (ORD) schema and infrastructure are now publicly available.
• The ORD supports a wide range of chemical reaction types and experimental setups.
• A centralized repository for structured organic reaction data has been established.
• Publicly accessible code and interfaces facilitate data utilization and contribution.

Conclusions:

• A consistent data representation and sharing infrastructure are crucial for advancing predictive chemistry.
• The ORD is expected to significantly improve computer-aided synthesis planning and reaction prediction.
• This initiative aims to enhance the state of the art in computational chemistry tasks through open data access.