The NFDI4Chem Search Service provides central access to research data from a variety of chemistry and chemistry-related repositories. Until now, users could search for datasets using IUPAC names and chemical identifiers, such as SMILES, InChI or InChI Key. The newly released structure search feature allows users to perform queries directly using a chemical structure.
This new feature enables users to draw a molecular structure in the integrated Ketcher structure editor and use it as a search query. Three search modes are available: Exact, Substructure (which finds datasets containing the queried structure as a substructure) and Similarity (which searches for structurally similar matches). For similarity searches, users can adjust the similarity threshold to control how broad or restrictive the results are.
Structure searches can be performed across all repositories currently indexed by the Search Service. This expands the existing search capabilities beyond chemical identifiers, offering a direct, structure-based approach to exploring chemical research data.
The new structure search is now available, so feel free to try it out!
