Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N_Tuples

A new stereoisomer generation system named CAMGEC2 for generation of stereoisomers containing isolated and spiro cycles with one or more descriptors among R, S, Z, E, M, and P is developed using Graph Theory. It includes new approaches for symmetry analysis, cycle detection processes in molecular graphs in a modular way, and also an extension of the N_tuple format for linear representation of molecular graphs that keeps graph topographical information.

[1]  Sven J. Cyvin,et al.  Enumeration of tree‐like octagonal systems , 1997 .

[2]  Günter Helmchen,et al.  Basic Principles of the CIP-System and Proposals for a Revision† , 1982 .

[3]  Ramaswamy Nilakantan,et al.  A method for automatic generation of novel chemical structures and its potential applications to drug discovery , 1991, J. Chem. Inf. Comput. Sci..

[4]  Annick Panaye,et al.  Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table , 1993, J. Chem. Inf. Comput. Sci..

[5]  M. Leonor Contreras,et al.  Exhaustive generation of organic isomers. 1. Acyclic structures , 1992, J. Chem. Inf. Comput. Sci..

[6]  A. Kerber,et al.  MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation , 1995 .

[7]  Pierre Hansen,et al.  Enumeration of Polyhex Hydrocarbons to h = 21 , 1997, J. Chem. Inf. Comput. Sci..

[8]  Morton E. Munk,et al.  Stereoisomer generation in computer-enhanced structure elucidation , 1993, J. Chem. Inf. Comput. Sci..

[9]  Computer Generation of Caged Frameworks which can be used as synthons for creating high-energetic materials , 1994 .

[10]  M. Leonor Contreras,et al.  Exhaustive generation of organic isomers. 2. Cyclic structures: new compact molecular code , 1992, J. Chem. Inf. Comput. Sci..

[11]  Dennis H. Smith,et al.  Applications of artificial intelligence for chemical inference. XVII. Approach to computer-assisted elucidation of molecular structure , 1975 .

[12]  M. Leonor Contreras,et al.  Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule , 1999, J. Chem. Inf. Comput. Sci..

[13]  Bradley D. Christie,et al.  Structure generation by reduction: a new strategy for computer-assisted structure elucidation , 1988, J. Chem. Inf. Comput. Sci..

[14]  Adalbert Kerber,et al.  Principles of the Generation of Constitutional and Configurational Isomers , 1996, J. Chem. Inf. Comput. Sci..

[15]  M. Leonor Contreras,et al.  Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed Compounds , 1994, J. Chem. Inf. Comput. Sci..

[16]  Subhash C. Basak,et al.  Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters , 1998, J. Chem. Inf. Comput. Sci..

[17]  Gerta Rücker,et al.  On Topological Indices, Boiling Points, and Cycloalkanes , 1999, J. Chem. Inf. Comput. Sci..

[18]  James G. Nourse,et al.  APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE. 29. EXHAUSTIVE GENERATION OF STEREOISOMERS FOR STRUCTURE ELUCIDATION , 1979 .

[19]  Hugo O. Villar,et al.  Exhaustive enumeration of molecular substructures , 1997 .

[20]  Krishnan Balasubramanian,et al.  Computational Techniques for the Automorphism Groups of Graphs , 1994, J. Chem. Inf. Comput. Sci..

[21]  Kimito Funatsu,et al.  Further development of structure generation in the automated structure elucidation system CHEMICS , 1988, J. Chem. Inf. Comput. Sci..

[22]  Shinsaku Fujita.  Pseudo-Point Groups and Subsymmetry-Itemized Enumeration for Characterizing the Symmetries of 1, 4-Dioxane and 1, 4-Oxathiane Derivatives , 1998, J. Chem. Inf. Comput. Sci..

[23]  H. J. Luinge,et al.  AEGIS, an algorithm for the exhaustive generation of irredundant structures , 1990 .

[24]  Computer‐Assisted Prediction of Novel Target High‐Energy Compounds , 1995 .

[25]  Marina S. Molchanova,et al.  Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments , 1998, J. Chem. Inf. Comput. Sci..

[26]  Barry Robson,et al.  PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules , 1995, J. Comput. Aided Mol. Des..

[27]  Krishna K. Agarwal.  An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency , 1998, J. Chem. Inf. Comput. Sci..

[28]  Dennis H. Smith,et al.  Applications of artificial intelligence for chemical inference. 37. GENOA: a computer program for structure elucidation utilizing overlapping and alternative substructures , 1981 .

[29]  Thomas Wieland,et al.  Enumeration, Generation, and Construction of Stereoisomers of High-Valence Stereocenters , 1995, J. Chem. Inf. Comput. Sci..