Compiling an Adjacency Matrix of an Arbitrary Structure


An experimental project on which work continues intermittently is the development of an interactive Personal-Computer program to assist in the capture of connectivity information about an arbitrary chemical graph of moderate size. (By arbitrary we mean one that does not fall, or is not recognized as falling, into a class which has useful symmetries or easily applicable analytic formulae to provide short cuts.) The approach is to deal with a graphics-screen image using a small set of tools, in the hope of being able to obtain a connection table faster and with a smaller risk of errors than by manual methods alone. It is applicable both to planar structures and to non-planar ones that have been cut to give a 2D representation

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