What Is InChI Not Designed For?
• Manual generation: For all but the simplest structures, the algorithms are too complex to be implemented manually. • Human parsing: While with an understanding of the syntax of the Identifier, it may be ‘reverse-engineered’ to show its various layers, its compact form is not well suited for this. It may, however, be easily parsed and the contents of each layer examined and traced to the original structure, but end users would never be expected to do this. The demonstration program provides such parsing. • Substructure searching: The Identifer has no advantages over the more commonly used connection table formats for substructure and structure similarity searching. The InChI layers are designed solely to deal with the different ways of representing the same compound. • Structure display: Coordinates are not a part of the Identifier. While these may optionally be stored along with the identifier as auxiliary information, more flexible and widely used connection table formats exist for
