Automated assignment of graph-set descriptors for crystallographically symmetric molecules

Algorithms for the automatic assignment of graph-set notation for intermole cular networks have been extended to molecules having internal crystallogra phic symmetry, for patterns up to the second level. This provides a means o f achieving systematic and consistent assignments for networks containing s ymmetric molecules. These methodologies have been implemented in the progra m RPLUTO. Examples are given of the application of the method to a number o f molecules with hydrogen-bonded and other intermolecular networks, illustr ating the diversity of the patterns that occur.