Subgraphs Identification

McGregor, J. and Willett, P. (1981) Use of a maximal common subgraph algorithm in the automatic identification of the ostensible bond changes occurring in chemical reactions../. Chem. Inf. Comput. Sci. 21, 137-140. 

In most the cases, molecular identification numbers are obtained as the half-sum of atomic identification numbers over all graph vertices. Otherwise, by summing atomic ID numbers only over the atoms belonging to molecular fragments such as functional groups, fragment ID numbers (or subgraph ID numbers) are obtained. 

Grindley HM, Artymiuk PJ, Rice DW, Willett P. Identification of tertiary structure resemblance in proteins using a maximal common subgraph isomorphism algorithm. J Mol Biol 1993 229 707-721. 

H. M. Grindley, P. J. Artymiuk, D. W. Rice, and P. Willett, J. Mol. Biol., 229, 707 (1993). Identification of Tertiary Structure Resemblance in Proteins Using a Maximal Common Subgraph Isomorphism Algorithm. 

The counting, identification and characterization of all the distinct subgraphs of molecular skeletons is a nontrivial task, especially as the number of atoms and the skeletal complexity increases. For this reason computer programs have been developed to facilitate the computation. The ALLPATH program of Randic and coworkers and the Molconn-X program of Hall and Kier are available for this task. 

IDENTIFICATION OP SECONDARY STRUCTURE MOTIFS Use of Subgraph Isomorphism Algorithm... 

MCS detection is equivalent to maximal common subgraph isomorphism Levi notes that this belongs to the class of NP-complete problems since the identification of all subgraphs containing MCSiAyB) atoms requires... 

Huan, J., Bandyopadhyay, D., Prins, J., Snoeyink, J., Tropsha, A., Wang, W. (2006). Distance-based identification of structure motifs in proteins using constrained frequent subgraph mining. Computational Systems Bioinformatics Conference, 227. 

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