Automatic registration algorithm

Eakin [13] describes the chemical structure information system at Imperial Chemical Industries Ltd., where registration is based on Wiswesser Line Notation. For connection tables, the unique, unambiguous representation is derived automatically, i.e., a single, invariant numbering of the connection table is algorithmically derived. 

Illustrative sample algorithms that support system processes in areas of registration, substructure searching, and automatic interconversion are provided below. 

Type of interaction. Refers to the type of input that the user has to supply. The registration is interactive when it is performed entirely by the user, automatic when no user intervention is required, or semiautomatic when the user supplies an initial estimate, helps in the data segmentation, or steers the algorithm by accepting or rejecting possible solutions. 

Semi-automatic, which is vdien the user has to initialize the algorithm performing the segmentation or accept or reject suggested registrations. 

Mapping of the atoms in the reactants and products is a prerequisite for precise reaction searching via substructures (see Section 1) and is done by means of proprietary algorithms during reaction registration in the database, based on the automatic recognition of the MCS (maximum common substructure) to superimpose the reactant and product and to determine atoms/bonds common to both (MCS, the reaction invariant ) and thereby also the atoms/bonds unique to one reaction partner, the reaction centers. Reaction centers. 

Despite the fact that the method described in Section 34.4.2 is useful for determining the areas of the implant that undergo penetration or outward deformation, it does not provide information about the magnitude of penetration. Additionally, because the registration is performed manually, there is an element of user-related uncertainty associated with the procedure. To address these issues, an algorithm has been developed by Shkolnikov, Bowden, etal. to automatically align retrieved components with surface models and to display a quantitative penetration map for the entire component [17]. 

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