Augmented atom keys

Augmented Atom keys are defined in a similar way as AAs, but only nonterminal atoms are considered as fragment center and also the bond multiplicity is accounted for [Hodes, 1981b]. 

Thus far the features used were as described in (1). These are augmented atom (AA) keys and certain kinds of ring keys. The AA keys consist of a central atom, its bonds, and the neighboring atoms attached to the bonds. All combinations of attachments are permitted. 

There was also available an alternate set of keys for searching which consists of features slightly larger than the AA keys. These were called the ganglia augmented atom (GAA) keys. They include the AA key and all the bonds attached to all the atoms. The GAA keys and not the AA keys are capable of distinguishing the central carbon atom in Figures 2a and 2b. 

Examples of structural keys are —> Augmented Atoms (AA), atom pairs and related descriptors, and —> atom-type Estate counts. However, the most common structural keys implemented in specific automated tools are MACCS keys, BCI keys, and CACTVS screen vectors [Ihlenfeldt, Takahashi et al, 1994 Voigt, Bienfait et al, 2001]. 

A key property of carbohydrates in their role as mediators of cellular interactions is the tremendous structural diversity possible within this class of molecules. Carbohydrates are built from monosaccharides, small molecules, lypically containing from three to nine carbon atoms, that vary in size and in the stereochemical configuration at one or more carbon centers. These monosaccharides may be linked together to form a large variety of oligosaccharide structures. The sheer number of possible oligosaccharides makes this class of molecules information rich. This information, when attached to proteins, can augment the already immense diversity of proteins. 

Given a set of components of known atomic composition, establish which of them are key to determine, together with the element balances, the amounts of all others. Furthermore, find a way of generating all possible reactions involving these components. This will be addressed by the augmented molecular matrix, introduced in Section 2.2. 

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