A method for the machine detection of near equivalence of major substructures in a molecule

The use of the concept of near equivalence of substructures in a computer program concerned with organic synthesis requires a concrete definition of «nearness» and an efficient method for implementing the concept. Such a method has been devised and its use is described and examples are given.

[1]  Peter Willett,et al.  Use of a maximum common subgraph algorithm in the automatic identification of ostensible bond changes occurring in chemical reactions , 1981, J. Chem. Inf. Comput. Sci..

[2]  J. E. Crowe,et al.  Documentation of Chemical Reactions by Computer Analysis of Structural Changes , 1967 .

[3]  Michael F. Lynch,et al.  Production of Printed Indexes of Chemical Reactions. II. Analysis of Reactions Involving Ring Formation, Cleavage, and Interconversion , 1974 .

[4]  Malcom Bersohn.  A fast algorithm for calculation of the distance matrix of a molecule , 1983 .

[5]  Michael F. Lynch,et al.  The Production of Machine-Readable Descriptions of Chemical Reactions Using Wiswesser Line Notations , 1978, Journal of chemical information and computer sciences.

[6]  M. F. Lynch,et al.  Production of Printed Indexes of Chemical Reactions. I. Analysis of Functional Group Interconversions , 1973 .

[7]  Malcolm Bersohn.  An algorithm for finding the intersection of molecular structures , 1982 .

[8]  F. McLafferty,et al.  Computer-aided interpretation of mass spectra. 20. Molecular structure comparison program for the identification of maximal common substructures , 1977 .

[9]  Malcolm Bersohn,et al.  Steps toward the Automatic Compilation of Synthetic Organic Reactions , 1979, J. Chem. Inf. Comput. Sci..

[10]  Jensen Sl,et al.  The carotenoids of flexibacteria. 2. A new xanthophyll from Saprospira grandis. , 1966 .

[11]  Peter Willett,et al.  A Screen Set Generation Algorithm , 1979, J. Chem. Inf. Comput. Sci..

[12]  Malcolm Bersohn,et al.  A sum algorithm for numbering the atoms of molecules , 1978, Comput. Chem..