New software for searching the Cambridge Structural Database for solvated and unsolvated crystal structures applied to hydrates†
Abstract
In this paper we describe several new pieces of software that allow the Cambridge Structural Database (CSD) to be searched for solvated and unsolvated crystal structures. One program finds all pairs of solvated and unsolvated crystal structures of the same chemical compound for a given solvent; another program finds all crystal structures that were grown from a particular solvent. In addition, an algorithm was implemented to determine the stereochemistry of a crystal structure from its 3-D atomic coordinates. Results for