CHEMICAL STRUCTURE IDENTIFICATION

摘要

A method for generating a numeric or alpha-numeric identifier representative of a chemical structure having at least two atoms connected by a bond includes the step of assigning a numerical value to each atom and a numerical bond value to each bond. The method updates the numerical values for each atom based on the current values assigned to each atom and the numerical bond value. After the numerical values for each atom have been updated, the method calculates a numeric or alpha-numeric identifier for the chemical structure.