A METHOD FOR SUBSTRUCTURE SEARCH BY ATOM-CENTERED MULTILAYER CODE

Atom-Centered Multilayer Code (ACMC) is a novel coding algorithm by characterizing the sphere environment of a non-hydrogen atom, called center atom. This algorithm starts from the center atom and then develops to its environment layer by layer automatically without predefining specific fragments, and the number of layers is determined on the structure of the coded compound without limit. Fast searching strategy at the atomic level is obtained by using this code. The coding process and the global structure and substructure searching are discussed with examples.