Graph-set descriptor

Figure 8.31 The composition of the graph set descriptor with illustrative examples.

CSD with greater than 12 occurrences, ranked in decreasing order of probability of occurrence and (b) percentage probability of formation of ring motifs 1-37 (Pm = number of motifs observed / number that could have possibly occurred) along with their graph set descriptors (reproduced with permission from The Royal Society of Chemistry). 

Some examples of graph-set descriptors of hydrogen-bonded structural motifs. 

Patterns of hydrogen bonding found in three polymorphic forms of 5,5-diethylbarbituric acid. The graph-set descriptors are (a)... 

Fig. 2.17 Examples of the use of graph set descriptors to define motifs and first and second level graph sets for schematic representations of the hydrogen-bond patterns in the crystal structure of benzamide. (From Bernstein and Davis 1999, with permission.)...

Motherwell, W. D. S., Shields, G. P. and Allen, F. H. (1999). Visualization andcharac-terization of non-covalent networks in molecular crystals automated assignment of graph-set descriptors for asymmetric molecules. Acffl Crystallogr. B, 55, 1044-56. [57]... 

Figure 8.33 The first-level graph set for this ring is DD. The descriptor R2 (8) is a second-level graph set.

Graph set symbol A descriptor comprising letters and fignres defining the overall motif (ring, chain, etc.) and nnmber of atoms (bnt not their atomic nnmbers) of a hydrogen bond or a hydrogen-bond system. 

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