A new algorithm for performing three-dimensional searches of the Cambridge Structural Database

A search algorithm, 3DSEARCH, is presented that can readily identify challenging extended chemical queries from three‐dimensional molecular crystal structure information. The program combines substructure search and distance search techniques within a depth‐first backtracking algorithm. Performance metrics are presented for example searches composed of several substructures and several intermolecular connections. It is shown that such searches, which are outside the capabilities of current search engines, can now be performed on the entire Cambridge Structural Database with search times of around half an hour.