Abstract: Methods, systems, and apparatus, including computer programs encoded on computer storage media, for searching chemical structures. One of the methods includes receiving a fingerprint map for each chemical structure of a collection of chemical structures, generating an inverted index for the collection of chemical structures, receiving a request to search the inverted index for matching chemical structures, obtaining a query fingerprint for the query structure, computing a minimum number of bits and a maximum number of bits that must be present in respective fingerprints of candidate structures in the collection of chemical structures in order for a candidate structure to be considered a match for the query structure, and traversing the inverted index to identify candidate structures having fingerprints with a number of bits in between the minimum number of bits and the maximum number of bits.

Abstract: Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for updating a molecular database. In one aspect, a method comprises: receiving a request to update a target molecule component stored in the molecular database; updating the data defining a target molecule represented by the target molecule component; identifying a set of target component links that reference the target molecule component; identifying, for each of the target component links, a respective validation criterion associated with the target component link; determining, for each of the target component links, a new validation status for the target component link by evaluating the validation criterion associated with the target component link; and updating the current validation status of each target component link to the new validation status for the target component link.