Matching of 2D and 3D Structure Descriptions in the Cambridge Crystallographic Data Files: Outline of the Method and some Applications

Abstract

A method has been developed to join together two-dimensional and three-dimensional structure descriptions in the Cambridge Crystallographic Data Files. From the three-dimensional structure description a two-dimensional connection table is derived and then compared with the original two-dimensional connection table. Despite differences in the information which is used to describe the atoms of the two molecule graphs unambiguously, the algorithm minimizes the matching possibilities by classifying the atoms. The relation between the two graphs helps in marking structure templates in the three-dimensional images of molecules as well as making investigations on the three-dimensional structure and attaching the results to the two-dimensional graph representation.

In addition, the rematching algorithm can be used to control and verify the source data with regard to the conformity of the two-dimensional and three-dimensional graph representations.