Abstract
The ansa matrix is proposed as a new concept for coding, storing and retrieving ring changes (ring opening, formation of rings) in the CASTOR-system of reaction documentation. The ansa matrix contains entries of reaction-invariant paths between members of the reaction core that exist in the molecular graph outside the reaction core. It does not add or alter any information that is contained in the atom vector, 12 a, and the BE-matrices, 1 B and 2 B, of the ensemble of molecules of reactant(s), 1, and product(s), 2, but — like e.g. the reaction matrix, 12 R, and the quantities relating to the reaction core, i.e. the irreducible R-matrix, 12 R I, the intact BE-matrix, 12 B I, and its associated intact atom vector, 12 a I, — it presents relevant pieces of that information in a form more suitable for mathematical treatment, and for storage and retrieval operations in practical applications. Adaptations of the details of its definition under the aspect of practical implementation are being investigated.
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Brandt, J. (1993). The ANSA Matrix, a Useful Tool for Coding Cyclization Reactions. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_38
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DOI: https://doi.org/10.1007/978-3-642-78027-1_38
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