![]() The fields of each schema object are structured to constrain their types or values, such as only allowing positive numeric values for amounts or limiting the units to a set of predefined constants. For example, each ReactionInput contains one or more components (usually Compound objects), each with their own identifiers(s), amount, and reaction role ( Figure 3a). Each of these sections contains data fields and child objects (with their own data fields) for describing the reaction. Conceptually, each section can be thought of as a first-class object in the schema. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.Īt a high level, the schema is divided into nine sections: reaction identifiers, inputs, setup, conditions, notes, observations, workups, outcomes (products and analytics), and provenance ( Figure 2). The data, schema, supporting code, and web-based user interfaces are all publicly available on GitHub. ![]() The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. We present the Open Reaction Database (ORD), an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks are currently stored in various formats, often unstructured, which presents a significant barrier to downstream applications, including the training of machine-learning models.
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