WRFChem

WRFChem is an open-source software platform and data ecosystem designed for chemical reaction data management and computational chemistry workflows. It provides tools to store, organize, search, and analyze reaction information, including reactants, products, reagents, conditions, yields, kinetics, thermodynamics, and mechanistic notes. The project emphasizes reproducibility, interoperability, and extensibility to support diverse research needs.

The system uses a modular architecture with a core data model for reactions, species, reagents, and conditions, and supports various representations such as SMILES, InChI, reaction SMILES, and atom mappings. It includes a cheminformatics toolkit, a web interface, and a REST API. Data can be stored in relational or graph-based backends, with provenance, versioning, and audit trails. Import/export capabilities cover common formats like RXN, SDF, and JSON-based schemas to facilitate data exchange across platforms.

WRFChem originated from academic collaborations in the 2010s aimed at standardizing reaction data for modeling and AI applications. The project is maintained by a community-driven consortium and released under an open-source license, with governance by a steering committee and regular releases. The platform is designed to be extensible, enabling plugins and integrations with external databases and modeling tools.

Applications include data curation for reaction databases, kinetic modeling and mechanism exploration, machine learning model training for property prediction and retrosynthesis planning, and educational use. WRFChem is part of the broader ecosystem of cheminformatics tools and open-data initiatives in chemistry.