Combinatorial Chemistry In The Tree Topology Index Inverse Problem

Combinatorial Chemistry is an important guidance in the field of drug discovery or molecule synthesis, which of the most critical problem is to find the molecule with given chemical or physical properties. Since the topological indices can reflect the chemical or physical properties of molecules, the process of search the needed molecule is to build the proper molecule graphs with given topological index, to search in the database of molecules and choose the molecule structure corresponding to the molecule graphs that can be synthesized. That is called the inverse problem of topological indices, which plays important role for drug discovery or molecule synthesis.The paper introduces the definitions of several familiar topological indices firstly, secondly analyzes intensively the SPLITS reconstruction problem about Wiener index, improves the algorithm, bring forward three theorems about the data filter in running the program and verifies them by examples, then researches the inverse problem of σ index and present the solution algorithm and verifies it.