Enumerating molecules

Reviews in Computational Chemistry

Volumn 21, Issue , 2005, Pages 209-286

  Faulon, Jean Loup ^a   Visco Jr , Donald P ^b   Roe, Diana ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b Tennessee Technological University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750055006     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Review

References (248)

1. A. Cayley, Rep. Brit. Ass. Adv. Sci., 14, 257 (1875). On the Analytical Forms Called Trees with Applications to the Theory of Chemical Compounds.
2. G. Pólya, C. R. Acad. Sci. Paris, 201, 1167 (1935). Un Probleme Combinatoire General Sur Les Groupes Des Permutations Et Le Calcul Du Nombre Des Composes Organiques.
3. D. H. Rouvray, J. Mol. Struct. (THEOCHEM), 54, 1 (1989). The Pioneering Contributions of Cayley and Sylvester to the Mathematical Description of Chemical Structure.
4. S. J. Russell and P. Norvig, Artificial Intelligence: A Modern Approach, Prentice Hall, Upper Saddle River, New Jersey, 2002.
5. P. W. Fowler and P. Hansen, in DIMAC Workshop Report, Rutgers University Press, New Brunswick, New Jersey, 2001. The Working Group on Computer-Generated Conjectures from Graph Theoretic and Chemical Databases I.
6. A. R. Leach, in Reviews in Computational Chemistry, Vol. 2, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, pp. 1-55. A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules.
7. H. A. Sheraga, in Reviews in Computational Chemistry, Vol. 3, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992, pp. 73-142. Predicting Three-Dimensional Structures of Oligopeptides.
8. Y. Kudo and S.-I. Sasaki, J. Chem. Doc., 14, 200 (1974). The Connectivity Stack, a New Format for Representation of Organic Chemical Structures.
9. J.-L. Faulon, J. Chem. Inf. Comput. Sci., 38, 432 (1998). Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs.
10. B. D. McKay, Nauty User's Guide, Version 2.2. 2004 Available: http://cs.anu.edu.au/people/bdm/nauty/.
11. E. M. Luck, J. Comput. Sys. Sci., 25, 42 (1982). Isomorphism of Graphs of Bounded Valence Can Be Tested in Polynomial Time.
12. M. R. Garey and D. S. Johnson, Computers and Intractability. A Guide to the Theory of Np-Completeness, W. H. Freeman & Company, New York, 1979.
13. A. Cayley, Philos. Mag., 13, 172 (1857). On the Analytical Forms Called Trees.
14. 2n+2.
15. H. R. Henze and C. Blair, J. Am. Chem. Soc., 53, 3077 (1931). The Number of Isomeric Hydrocarbons of the Methane Series.
16. G. Pólya, Acta Math., 68, 145 (1937). Kombinatorische Anzahlbestimmungen Fur Gruppen, Graphen Und Chemische Verbindungen.
17. F. Harary and Z. Norman, Proc. Am. Math. Soc., 11, 134 (1960). Dissimilarity Characteristic Theorems for Graphs.
18. F. Zhang, R. Li, and G. Lin, J. Mol. Struct. (THEOCHEM), 453, 1 (1998). The Enumeration of Heterofullerenes.
19. H. Fripertinger, MATCH Commun. Math. Comput. Chem., 33, 121 (1996). The Cycle Index of the Symmetry Group of the Fullerene C60.
20. P. W. Fowler, D. B. Redmond, and J. P. B. Sandall, J. Chem. Soc. Faraday Trans., 19, 2883 (1998). Enumeration of Fullerene Derivatives C70xm of Given Symmetries.
21. R. M. Nembra and A. T. Balaban, J. Chem. Inf. Comput. Sci., 38, 1145 (1998). Algorithm for the Direct Enumeration of Chiral and Achiral Skeleton of a Homosubstituted Derivative of a Monocyclic Cycloalkane with a Large and Factorizable Ring Size N.
22. I. Baraldi and D. Vanossi, J. Chem. Inf. Comput. Sci., 40, 386 (2000). Regarding Enumeration of Molecular Isomers.
23. R. C. Read, J. London Math. Soc., 35, 344 (1960). The Enumeration of Locally Restricted Graphs II.
24. R. Otter, Annals Math., 49, 583 (1948). The Number of Trees.
25. J. Wang, R. Li, and S. Wang, J. Math. Chem., 33, 171 (2003). Enumeration of Isomers of Acyclic Saturated Hydroxyl Ethers.
26. S. Fujita, Symmetry and Combinatorial Enumeration in Chemistry, Springer-Verlag, Berlin, 1992.
27. S. J. Cyvin, B. N. Cyvin, J. Brunvoll, and J. Wang, J. Mol. Struct. (THEOCHEM), 445, 127 (1998). Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes.
28. C. Y. Yeh, J. Chem. Inf. Comput. Sci., 35, 912 (1995). Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes.
29. C. Y. Yeh, J. Phys. Chem., 100, 15800 (1996). Theory of Acyclic Chemical Networks and Enumeration of Polyenoids Via Two-Dimensional Chirality.
30. C. Y. Yeh, J. Chem. Inf. Comput. Sci., 36, 854 (1996). Isomer Enumeration of Alkenes, and Aliphatic Cyclopropoane Derivatices.
31. C. Y. Yeh, J. Chem. Phys., 105, 9706 (1996). Counting Linear Polyenes by Excluding Structures with Steric Strain.
32. C. Y. Yeh, J. Mol. Struct. (THEOCHEM), 432, 153 (1996). Isomerism of Asymmetric Dendrimers and Stereoisomerism of Alkanes.
33. L. Bytautas and D. J. Klein, J. Chem. Inf. Comput. Sci., 38, 1063 (1998). Chemical Combinatorics for Alkane-Isomer Enumeration and More.
34. S. J. Cyvin and I. Gutman, Kekule Structures in Benzenoid Hydrocarbons, Springer-Verlag, Berlin, 1988.
35. I. Gutman and S. J. Cyvin, Introduction to the Theory of Benzenoid Hydrocarbons, Springer-Verlag, Berlin, 1989.
36. I. Gutman and S. J. Cyvin, Advances in the Theory of Benzenoid Hydrocarbons, Springer-Verlag, Berlin, 1990.
37. I. Gutman, S. J. Cyvin, and J. Brunvoll, Advances in the Theory of Benzenoid Hydrocarbons II, Springer-Verlag, Berlin, 1992.
38. J. R. Dias, Handbook of Polycyclic Hydrocarbons: Part A, Benzenoid Hydrocarbons, Elsevier, Amsterdam, 1987.
39. J. R. Dias, Handbook of Polycyclic Hydrocarbons: Part B: Polycyclic Isomers and Hetero-atom Analogs of Benzenoid Hydrocarbons, Elsevier, Amsterdam, 1988.
40. N. Trinajstic, Chemical Graph Theory, CRC Press, Boca Raton, Florida, 1992.
41. A. T. Balaban and F. Harary, Tetrahedron, 24, 2505 (1968). Enumeration and Proposed Nomenclature of Benzenoid Cata-Condensed Polycyclic Aromatic Hydrocarbons.
42. F. Harary and R. C. Read, Proc. Edinburgh Math. Soc., Ser. II, 17, 1 (1970). Enumeration of Tree-Like Polyhexes.
43. S. J. Cyvin and J. Brunvoll, J. Math. Chem., 9, 33 (1992). Generating Functions for the Haray-Read Numbers Classified According to Symmetry.
44. S. J. Cyvin, J. Brunvoll, and B. N. Cyvin, J. Math. Chem., 9, 19 (1992). Harary-Read Numbers for Catafusenes: Complete Classification According to Symmetry.
45. J. Brunvoll, S. J. Cyvin, and B. N. Cyvin, J. Math. Chem., 21, 193 (1997). Enumeration of Tree-Like Octagonal Systems.
46. S. J. Cyvin, F. Zhang, and J. Brunvoll, J. Math. Chem., 3, 103 (1992). Eumeration of Perifusenes with One Internal Vertex - A Complete Mathematical Solution.
47. S. J. Cyvin, F. Zhang, B. N. Cyvin, G. Xiaofeng, and J. Brunvoll, J. Chem. Inf. Comput. Sci., 32, 532 (1992). Eumeration and Classification of Benzenoid Systems. 32. Normal Perifusenes with Two Internal Vertices.
48. T. Akutsu, S. Miyano, and S. Kuhara, Bioinformatics, 16, 727 (2000). Inferring Qualitative Relations in Genetic Networks and Metabolic Pathways.
49. F. Harary and E. M. Palmer, Graphical Enumeration, Academic Press, New York, 1973.
50. R. C. Read, Annals of Discrete Math., 2, 107 (1978). Every One a Winer, or How to Avoid Isomorphism Search When Cataloguing Combinatorial Configurations.
51. I. A. Faradzev, in Problèmes Combinatoires et Theorie des Graphes, University of Paris, Orsay, France, 1978, pp. 131-135. Constructive Enumeration of Combinatorial Objects.
52. B. D. McKay, J. Algorithms, 26, 306 (1998). Isomorph-Free Exhaustive Generation.
53. L. A. Goldberg, J. Algorithms, 13, 128 (1992). Efficient Algorithms for Listing Unlabeled Graphs.
54. J. Lederberg, in The Mathematical Science, R. Cosrims, Ed., MIT Press, Cambridge, Massachusetts, 1969, pp. 37-51. Topology of Molecules.
55. J. Lederberg, G. L. Sutherland, B. G. Buchanan, E. A. Feigenbaum, A. V. Robertson, A. M. Duffield, and C. Djerassi, J. Am. Chem. Soc., 91, 2973 (1969). Applications of Artificial Intelligence for Chemical Inference. I. The Number of Possible Organic Compounds. Acyclic Structures Containing C, H, O, and N.
56. R. K. Lindsay, B. G. Buchanan, E. A. Feigenbaum, and J. Lederberg, Applications of Artificial Intelligence for Organic Chemistry: The Dendral Project, McGraw-Hill, New York, 1980.
57. N. A. B. Gray, Computer-Assisted Structure Elucidation, John Wiley & Sons, New York, 1986.
58. J. V. Knop, W. R. Müller, Z. Jericevi, and N. Trinajstic, J. Chem. Inf. Comput. Sci., 21, 91 (1981). Computer Enumeration and Generation of Trees and Rooted Trees.
59. J. E. Hopcroft and R. E. Tarjan, in Complexity of Computer Computation, R. Miller and E. Thatcher, Eds., Plenum Press, New York, 1972, pp. 131-152. Isomorphism of Planar Graphs.
60. M. L. Contreras, R. Valdivia, and R. Rozas, J. Chem. Inf. Comput. Sci., 32, 323 (1992). Exhaustive Generation of Organic Isomers. 1. Acyclic Structures.
61. M. L. Contreras, R. Valdivia, and R. Rozas, J. Chem. Inf. Comput. Sci., 32, 483 (1992). Exhaustive Generation of Organic Isomers. 2. Cyclic Structures.
62. M. L. Contreras, R. Rozas, and R. Valdivia, J. Chem. Inf. Comput. Sci., 34, 610 (1994). Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic and Mixed Compounds.
63. M. L. Contreras, R. Rozas, R. Valdivia, and R. Aguero, J. Chem. Inf. Comput. Sci., 35, 752 (1994). Exhaustive Generation of Organic Isomers. 4. Acyclic Stereoisomers with One or More Chiral Carbon Atoms.
64. M. L. Contreras, G. M. Trevisiol, J. Alvarez, G. Arias, and R. Rozas, J. Chem. Inf. Comput. Sci., 35, 475 (1999). Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule.
65. M. L. Contreras, J. Alvarez, M. Riveros, G. Arias, and R. Rozas, J. Chem. Inf. Comput. Sci., 41, 964 (2001). Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N-Tuples.
66. I. Lukovits, J. Chem. Inf. Comput. Sci., 39, 563 (1999). Isomer Generation: Syntactic Rules for Detection of Isomorphism.
67. I. Lukovits, J. Chem. Inf. Comput. Sci., 40, 361 (2000). Isomer Generation: Semantic Rules for Detection of Isomorphism.
68. K. Balasubramanian, J. J. Kaufman, W. S. Koski, and A. T. Balaban, J. Comput. Chem., 1, 149 (1980). Graph Theoretical Characterization Computer Generation of Certain Carcinogenic Benzenoid Hydrocarbons and Identification of Bay Regions.
69. J. V. Knop, K. Szymanski, Z. Jericevi, and N. Trinajstic, J. Comput. Chem., 4, 23 (1983). Computer Enumeration and Generation of Benzenoid Hydrocarbons and Identification of Bay Regions.
70. I. Stojmenovi, R. Toi, and R. Doroslovacki, Proceedings of the Sixth Yougoslav Seminar on Graph Theory, Novi Sad, Dubrovnik (1985). Generating and Counting Hexagonal Systems In Graph Theory.
71. W. J. He, W. C. He, Q. X. Wang, J. Brunvoll, and S. J. Cyvin, Naturforsch., 43a, 693 (1988). Supplement to Enumeration of Benzenoid and Coronoid Hydrocarbons.
72. S. Nikolic, N. Trinajstic, J. V. Knop, W. R. Müller, and K. Szymanski, J. Math. Chem., 4, 357 (1990). On the Concept of the Weighted Spanning Tree of Dualist.
73. W. R. Müller, K. Szymanski, and J. V. Knop, Croat. Chem. Acta, 62, 481 (1989). On Counting Polyhex Hydrocarbons.
74. W. R. Müller, K. Szymanski, J. V. Knop, S. Nikoli, and N. Trinajstic, J. Comput. Chem., 11, 223 (1990). On the Enumeration and Generation of Polyhex Hydrocarbons.
75. J. V. Knop, W. R. Müller, K. Szymanski, and N. Trinajstic, J. Chem. Inf. Comput. Sci., 30, 159 (1990). Use of Small Computers for Large Computations: Enumeration of Polyhex Hydrocarbons.
76. R. Tosic, D. Masulovic, I. Stojmenovi, J. Brunvoll, S. J. Cyvin, and B. N. Cyvin, J. Chem. Inf. Comput. Sci., 35, 181 (1995). Enumeration of Polyhex Hydrocarbons to H = 17.
77. G. Caporossi and P. Hansen, J. Chem. Inf. Comput. Sci., 38, 610 (1998). Enumeration of Polyhex Hydrocarbons to H = 21.
78. G. Brinkmann, G. Caporossi, and P. Hansen, Commun. Math. Chem. (MATCH), 43, 133 (2001). Numbers of Benzenoids and Fusenes.
79. M. Voge, A. J. Guttmann, and I. Jensen, J. Chem. Inf. Comput. Sci., 42, 456 (2002). On the Number of Benzenoid Hydrocarbons.
80. I. G. Enting and A. J. Guttmann, J. Phys. A, 22, 1371 (1989). Polygons on the Honeycomb Lattice.
81. J. de Vries, Rendiconti Circolo Mat. Palermo, 5, 221 (1891). Sur Les Configurations Planes Dont Chaque Point Supporte Des Droites.
82. A. T. Balaban, Revue Rounaine de Chimie, 12, 103 (1967). Valence-Isomerism of Cyclopolyenes (Erratum).
83. F. C. Bussemaker, S. Cobeljic, D. M. Cvetkovic, and J. J. Seidel, J. Combin. Theory Ser. B., 23, 234 (1977). Cubic Graphs on 14 Vertices.
84. B. D. McKay and G. F. Royle, Ars Combinatoria, 21a, 129 (1986). Constructing the Cubic Graphs on up to 20 Vertices.
85. G. Brinkmann, J. Graph Theory, 23, 139 (1996). Fast Generation of Cubic Graphs.
86. M. Meringer, J. Graph Theory, 30, 137 (1999). Fast Generation of Regular Graphs and Construction of Cages.
87. T. Grüner, R. Laue, and M. Meringer, in DIMACS Series in Discrete Mathematics and Theoretical Computer Science, Rutgers University Press, New Brunswick, New Jersey, 1997, pp. 113-122. Algorithms for Group Actions: Homomorphism Principle and Orderly Generation Applied to Graphs.
88. X. Liu and D. J. Klein, J. Comput. Chem., 12, 1265 (1991). Sixty-Atom Carbon Cages.
89. C.-H. Sah, Croatica Chemica Acta, 66, 105 (1993). Combinatorial Construction of Fullerene Structures.
90. D. J. Klein and X. Liu, Int. J. Quantum Chem. Quantum Chem. Symp., 28, 501 (1994). Elemental Carbon Isomerism.
91. D. E. Manolopoulos and P. W. Fowler, Chem. Phys. Lett., 204, 1 (1993). A Fullerene without a Spriral.
92. P. W. Fowler, T. Pisanski, A. Graovac, and J. Zerovnik, in Discrete Mathematical Chemistry, Vol. 51, P. Hansen, P. W. Fowler, and M. Zheng, Eds., American Mathematical Society, Providence, Rhode Island 2000, pp. 175-188. A Generalized Ring Spiral Algorithm for Coding Fullerenes and Other Cubic Polyhedra.
93. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes, Oxford University Press, Oxford, United Kingdom, 1995.
94. G. Brinkmann and A. W. Dress, J. Algorithms, 23, 345 (1997). A Constructive Enumeration of Fullerenes.
95. G. Brinkmann, A. W. Dress, S. W. Perrey, and J. Stove, Math. Prog., 79, 71 (1997). Two Applications of the Divide & Conquer Principle in the Molecular Sciences.
96. G. Brinkmann and A. W. Dress, Advances Applied Math., 21, 473 (1998). Penthex Puzzles. A Reliable and Efficient Top-Down Approach to Fullerene-Structure Enumeration.
97. E. C. Kirby and P. Pollack, J. Chem. Inf. Comput. Sci., 38, 66 (1998). How to Enumerate the Connectional Isomers of a Toroidal Polyhex Fullerene.
98. L. M. Masinter, N. S. Sridharan, J. Lederberg, and D. H. Smith, J. Am. Chem. Soc., 96, 7702 (1974). Applications of Artificial Intelligence for Chemical Inference. XII. Exhaustive Generation of Cyclic and Acyclic Isomers.
99. Y. Kudo and S.-I. Sasaki, J. Chem. Inf. Comput. Sci., 16, 43 (1976). Principle for Exhaustive Enumeration of Unique Structures Consistent with Structural Information.
100. C. A. Shelley, T. R. Hays, M. E. Munk, and R. V. Roman, Analytica Chimica Acta, 103, 121 (1978). An Approach to Automated Partial Structure Expansion.
101. I. P. Bangov, J. Chem. Inf. Comput. Sci., 30, 277 (1990). Computer-Assited Structure Generation For a Gross Formula. 3. Alleviation of the Combinatorial Problem.
102. J.-L. Faulon, J. Chem. Inf. Comput. Sci., 32, 338 (1992). On Using Graph-Equivalent Classes for the Structure Elucidation of Large Molecules.
103. V. Kvasnicka and J. Pospichal, J. Chem. Inf. Comput. Sci., 30, 99 (1990). Canonical Indexing and Constructive Enumeration of Molecular Graphs.
104. V. Kvasnicka and J. Pospichal, J. Chem. Inf. Comput. Sci., 36, 516 (1996). Simulated Annealing Construction of Molecular Graphs with Required Properties.
105. M. S. Molchanova and N. S. Zefirov, J. Chem. Inf. Comput. Sci., 38, 8 (1998). Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments.
106. M. S. Molchanova, V. V. Shcherbukhin, and N. S. Zefirov, J. Chem. Inf. Comput. Sci., 36, 888 (1996). Computer Generation of Molecular Structures by the Smog Program.
107. A. Kerber, R. Laue, and D. A. Moser, Analytica Chimica Acta, 235, 2973 (1990). Structure Generator for Molecular Graphs.
108. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, and T. Wieland, Analytica Chemica Acta, 141 (1995). Molgen+, a Generator of Connectivity Isomers and Stereoisomers for Molecular Structure Elucidation.
109. S. Bohanec and J. Zupan, J. Chem. Inf. Comput. Sci., 31, 531 (1991). Structure Generation of Constitutional Isomers from Structural Fragments.
110. M. E. Munk, J. Chem. Inf. Comput. Sci., 38, 997 (1998). Computer-Based Structure Determination: Then and Now.
111. K. Funatsu, N. Miyabayashi, and S.-I. Sasaki, J. Chem. Inf. Comput. Sci., 28, 18 (1988). Futher Developments of Structure Generation in the Automated Structure Elucidation System Chemics.
112. S. G. Molodtsov, MATCH Commun. Math. Comput. Chem., 30, 203 (1994). Generation of Molecular Graphs with a Given Set of Nonoverlapping Fragments.
113. R. E. Carhart, D. H. Smith, N. A. B. Gray, J. G. Nourse, and C. Djerassi, J. Org. Chem., 46, 1708 (1981). Genoa: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures.
114. J. E. Dubois, M. Carabedian, and R. Ancian, C. R. Acad. Sci. (Paris), 290, 369 (1980). Automatic Structural Elucidation by C-13 NMR - DARC-EPIOS Method - Search for a Discriminant Chemical Structure Displacement Relationship.
115. J. E. Dubois, M. Carabedian, and R. Ancian, C. R. Acad. Sci. (Paris), 290, 383 (1980). Automatic Structural Elucidation by C-13 NMR - Darc-Epios Method - Description of Progressive Elucidation by Ordered Intersection of Substructures.
116. M. Will, W. Fachinger, and J. R. Richert, J. Chem. Inf. Comput. Sci., 36, 221 (1996). Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True.
117. A. Schrijver, Theory of Linear and Integer Programming, Wiley, New York, 1986.
118. J.-L. Faulon, J. Chem. Inf. Comput. Sci., 34, 1204 (1994). Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules.
119. B. D. Christie and M. E. Munk, J. Chem. Inf. Comput. Sci., 28, 87 (1988). Structure Generation by Reduction: A New Strategy for Computer-Assisted Structure Elucidation.
120. A. Korytko, K. P. Schulz, M. Madison, and M. E. Munk, J. Chem. Inf. Comput. Sci., 43, 1434 (2003). Houdini: A New Approach to Computer-Based Structure Generation.
121. K. P. Schulz, A. Korytko, and M. E. Munk, J. Chem. Inf. Comput. Sci., 42, 1447 (2003). Applications of a Houdini-Based Structure Elucidation System.
122. L. B. Kier, L. H. Hall, and J. W. Frazer, J. Chem. Inf. Comput. Sci., 33, 143 (1993). Design of Molecules from Quantitative Structure-Activity Relationship Models. 1. Information Transfer between Path and Vertex Degree Counts.
123. L. H. Hall, L. B. Kier, and J. W. Frazer, J. Chem. Inf. Comput. Sci., 33, 148 (1993). Design of Molecules from Quantitative Structure-Activity Relationship Models. 2. Derivation and Proof of Information Transfert Relating Equations.
124. L. H. Hall, R. S. Dailey, and L. B. Kier, J. Chem. Inf. Comput. Sci., 33, 598 (1993). Design of Molecules from Quantitative Structure-Activity Relationship Models. 3. Role of Higher Order Path Counts: Path 3.
125. L. B. Kier and L. H. Hall, Quant. Struct.-Act. Relat., 12, 383 (1994). The Generation of Molecular Structures from a Graph-Based QSAR Equation.
126. L. H. Hall and J. B. Fisk, J. Chem. Inf. Comput. Sci., 34, 1184 (1994). Degree Set Generation for Chemical Graphs.
127. M. I. Skvortsova, I. I. Baskin, O. L. Slovokhotova, V. A. Palyulin, and N. S. Zefirov, J. Chem. Inf. Comput. Sci., 33, 630 (1993). Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices).
128. J.-L. Faulon, C. J. Churchwell, and D. P. Visco, Jr. J. Chem. Inf. Comput. Sci., 43, 721 (2003). The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences.
129. J.-L. Faulon, D. P. Visco, Jr., and R. S. Pophale, J. Chem. Inf. Comput. Sci., 43, 707 (2003). The Signature Molecular Descriptor. 1. Extended Valence Sequences and Topological Indices.
130. J. G. Nourse, J. Am. Chem. Soc., 101, 1210 (1979). The Configuration Symmetry Group and Its Application to Stereoisomer Generation, Specification, and Enumeration.
131. J. G. Nourse, R. E. Carhart, D. H. Smith, and C. Djerassi, J. Am. Chem. Soc., 101, 1216 (1979). Exhaustive Generation of Stereoisomers for Structure Elucidation.
132. H. Abe, H. Hayasaka, Y. Miyashita, and S.-I. Sasaki, J. Chem. Inf. Comput. Sci., 24, 216 (1984). Generation of Stereoisomeric Structures Using Topological Information Alone.
133. T. Wieland, J. Chem. Inf. Comput. Sci., 35, 220 (1995). Enumeration, Generation, and Construction of Stereoisomers of High-Valence Stereocenters.
134. L. A. Zaltina and M. E. Elyashberg, MATCH Commun. Math. Comput. Chem., 27, 191 (1992). Generation of Stereoisomers and Their Spacial Models Corresponding to the Given Molecular Structure.
135. T. Wieland, A. Kerber, and R. Laue, J. Chem. Inf. Comput. Sci., 36, 413 (1996). Principles of the Generation of Constitutional and Configurational Isomers.
136. Match-Online, 2005 Available: http://www.mathe2.uni-bayreuth.de/match/ online/links.html.
137. A. Nijenhuis and H. S. Wilf, Combinatorial Algorithms, Academic Press, New York, 1978.
138. H. S. Wilf, J. Algorithms, 5, 247 (1984). The Uniform Selection of Free Trees.
139. J. D. Dixon and H. S. Wilf, J. Algorithms, 4, 205 (1983). The Random Selection of Unlabeled Graphs.
140. N. C. Wormald, SIAM J. Comput., 16, 717 (1987). Generating Random Unlabeled Graphs.
141. G. C. Derringer and R. L. Markham, J. Appl. Polymer Sci., 30, 4609 (1985). A Computer-Based Methodology for Matching Polymer Structure with Required Properties.
142. R. Nilakantan, N. Bauman, and R. Venkataraghavan, J. Chem. Inf. Comput. Sci., 31, 527 (1991). A Method for Automatic Generation of Novel Chemical Structures and Its Potential Applications to Drug Discovery.
143. N. Metropolis and A. W. Rosenbluth, J. Chem. Phys., 21, 1087 (1953). Equation of State Calculation by Fast Computing Machines.
144. R. Judson, in Reviews in Computational Chemistry, Vol. 10, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York, 1997, pp. 1-73. Genetic Algorithms and Their Use in Chemistry.
145. J.-L. Faulon, J. Chem. Inf. Comput. Sci., 34, 731 (1996). Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing to Search the Space of Constitutional Isomers.
146. C. Steinbeck, J. Chem. Inf. Comput. Sci., 41, 1500 (2001). Seneca: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry.
147. A. Globus, J. Lawton, and T. Wipke, Nanotechnology, 10, 290 (1999). Automatic Molecular Design Using Evolutionary Techniques.
148. V. Venkatasubramanian, K. Chan, and J. M. Caruthers, J. Chem. Inf. Comput. Sci., 35, 188 (1995). Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm.
149. R. P. Sheridan and S. K. Kearsley, J. Chem. Info. Comput. Sci., 35, 310 (1995). Using a Genetic Algorithm to Suggest Combinatorial Libraries.
150. R. P. Sheridan, S. G. SanFeliciano, and S. K. Kearsley, J. Molec. Graphics and Modelling, 18, 320 (2000). Designing Targeted Libraries with Genetic Algorithms.
151. J. Meiler and M. Will, J. Chem. Inf. Comput. Sci., 41, 1535 (2001). Automated Structure Elucidation of Organic Molecules from 13C NMR Spectra Using Genetic Algorithms and Neural Networks.
152. C.-W. Lam, J. Math. Chem., 23, 421 (1998). A Mathematical Relationship between the Number of Isomers of Alkenes and Alkynes: A Result Established from the Enumeration of Isomers of Alkenes from Alky Biradicals.
153. J. R. Dias, J. Chem. Inf. Comput. Sci., 30, 61 (1990). Benzenoid Series Having a Constant Number of Isomers.
154. S. J. Cyvin, Chem. Phys. Lett., 181, 431 (1991). Note on the Series of Fully Benzenoid Hydrocarbons with a Constant Number of Isomers.
155. S. J. Cyvin and J. Brunvoll, Chem. Phys. Lett., 176, 413 (1991). Series of Benzenoid Hydrocarbons with a Constant Number of Isomers.
156. J. R. Dias, Chem. Phys. Lett., 176, 559 (1991). Enumeration of Benzenoid Series Having a Constant Number of Isomers.
157. J. R. Dias, MATCH Commun. Math. Comput. Chem., 26, 87 (1991). Strictly Pericondensed Benzenoid Isomers.
158. 2n+4 Benzenoid and Helicenic Hydrocarbons.
159. J. Brunvoll, S. J. Cyvin, B. N. Cyvin, and I. Gutman, MATCH Commun. Math. Comput. Chem., 24, 51 (1989). Essentially Disconnected Benzenoids: Distribution of K, the Number of Kekule Structures, in Benzenoid Hydrocarbons. VIII.
160. B. N. Cyvin, Z. Fuji, G. Xiaofeng, J. Brunvoll, and S. J. Cyvin, MATCH Commun. Math. Comput. Chem., 29, 143 (1993). On the Total Number of Polyhexes with Ten Hexagons.
161. J. R. Dias, J. Chem. Inf. Comput. Sci., 31, 89 (1991). Benzenoid Series Having a Constant Number of Isomers. 3. Total Resonant Sextet Benzenoids and Their Topological Characteristics.
162. J. R. Dias, J. Chem. Inf. Comput. Sci., 30, 53 (1990). Isomer Enumeration and Topological Characteristics of Benzenoid Quinones.
163. B. N. Cyvin, J. Brunvoll, C. Rongsi, and S. J. Cyvin, MATCH Commun. Math. Comput. Chem., 29, 131 (1993). Coronenic Coronoids: A Course in Chemical Enumeration.
164. D. J. Klein, T. P. Zivkovic, and A. T. Balaban, MATCH Commun. Math. Comput. Chem., 29, 107 (1993). The Fractal Family of Coro-[N]-Enes.
165. S. J. Cyvin, B. N. Cyvin, and J. Brunvoll, MATCH Commun. Math. Comput. Chem., 30, 73 (1994). The Number of Pyrene Isomers Is Still Unknown.
166. P. W. Fowler, P. Hansen, and D. Stevanovic, MATCH Commun. Math. Comput. Chem., 48, 37 (2003). A Note on the Smallest Eigenvalue of Fullerenes.
167. M. Yoshida and E. Õsawa, Bull. Chem. Soc. Jpn., 68, 2073 (1995). Formalized Drawing of Fullerene Nets. 1. Algorithm and Exhaustive Generation of Isomeric Structures.
168. Plantri, 2001 Available: http://cs.anu.edu.au/~bdm/plantri/fullgen-guide. txt.
169. I. Novak, J. Chem. Educ., 73, 120 (1996). Chemical Enumeration with Mathematica.
170. J. R. Dias, Chem. Phys. Lett., 185, 10 (1991). Series of Fluorenoid/Fluoranthenoid Hydrocarbons Having a Constant Number of Isomers.
171. H. J. Luinge, MATCH Commun. Math. Comput. Chem., 27, 175 (1992). AEGIS, a Structure Generation Program in Prolog.
172. S. G. Molodtsov, MATCH Commun. Math. Comput. Chem., 30, 213 (1994). Computer-Aided Generation of Molecular Graphs.
173. B. N. Cyvin, J. Brunvoll, and S. J. Cyvin, MATCH Commun. Math. Comput. Chem., 33, 35 (1996). Di-5-Catafusenes, a Subclass of Indacenoids.
174. J. Brunvoll, S. J. Cyvin, and B. N. Cyvin, MATCH Commun. Math. Comput. Chem., 34, 91 (1996). Azulenoids.
175. B. N. Cyvin, J. Brunvoll, and S. J. Cyvin, MATCH Commun. Math. Comput. Chem., 34, 109 (1996). Isomer Enumeration of Unbranched Catacondensed Polygonal Systems with Pentagons and Heptagons.
176. H. Dolhaine, H. Honig, and M. van Almsick, MATCH Commun. Math. Comput. Chem., 39, 21 (1999). Sample Applications of an Algorithm for the Calculation of Isomers with More Than One Type of Achiral Substituent.
177. H. Dolhaine and H. Honig, MATCH Commun. Math. Comput. Chem., 46, 91 (2002). Full Isomer-Tables of Inositol-Oligomers up to Tetramers.
178. S. Davidson, J. Chem. Inf. Comput. Sci., 42, 147 (2002). Fast Generation of an Alkane-Series Dictionary Ordered by Side-Chain Complexity.
179. S. Bohanec and J. Zupan, MATCH Commun. Math. Comput. Chem., 27, 49 (1992). Structure Generator GEN.
180. R. Barone, F. Barberis, and M. Chanon, MATCH Commun. Math. Comput. Chem., 32, 19 (1995). Exhaustive Generation of Organic Isomers from Base 2 and Base 4 Numbers.
181. C. Le Bret, MATCH Commun. Math. Comput. Chem., 41, 79 (2000). Exhaustive Isomer Generation Using the Genetic Algorithm.
182. M. E. Elyashberg, Russ. Chem. Rev., 68, 525 (1999). Expert Systems for Structure Elucidation of Organic Molecules by Spectral Methods.
183. J. B. Hendrickson and C. A. Parks, J. Chem. Inf. Comput. Sci., 31, 101 (1991). Generation and Enumeration of Carbon Skeletons.
184. S. Y. Zhu and J. P. Zhang, J. Chem. Inf. Comput. Sci., 22, 34 (1982). Exhaustive Generation of Structural Isomers for a Given Empirical Formula - A New Algorithm.
185. X. Shao, C. Wen-sheng, and M. Zhang, Jisuanji Yu Yingyong Huaxue, 15, 169 (1998). Generation of Isomers of Organic Molecules Using Genetic Algorithms.
186. M. Badertscher, A. Korytko, K. P. Schulz, M. Madison, M. E. Munk, P. Portmann, M. Junghans, P. Fontana, and E. Pretsch, Chemometrics and Intelligent Laboratory Systems, 51, 73 (2002). Assemble 2.0: A Structure Generator.
187. M. Carabedian, L. Dagane, and J. E. Dubois, Anal. Chem., 60, 2186 (1988). Elucidation by Progressive Intersection of Ordered Substructures from Carbon-13 Nuclear Magnetic Resonance.
188. R. Grund, A. Kerber, and R. Laue, MATCH Commun. Math. Comput. Chem., 27, 87 (1992). MOLGEN, Ein Computeralgebra System Fur Die Konstruktion Molekularer Graphen.
189. M. E. Elyashberg, K. A. Blinov, A. J. Williams, E. R. Martirosian, and S. G. Molodtsov, J. Nat. Prod., 65, 693 (2002). Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data.
190. T. Lindel, J. Junker, and M. Kock, J. Molec. Mod., 3, 364 (1997). Cocon: From NMR Correlation Data to Molecular Constitutions.
191. M. Will and J. Richert, J. Chem. Inf. Comput. Sci., 37, 403 (1997). Specsolv - An Innovation at Work.
192. C. Hu and L. Xu, Fenxi Huaxue, 20, 643 (1992). Computer Automatic Structure Elucidation Expert System, Esesoc.
193. J. Hao, L. Xu, and C. Hu, Science in China, Series B: Chemistry, 43, 503 (2000). Expert System for Elucidation of Structures of Organic Compounds (Esesoc) - Algorithm on Stereoisomer Generation.
194. B. D. Christie and M. E. Munk, J. Am. Chem. Soc., 113, 3750 (1991). The Role of Two-Dimensional Nuclear Magnetic Resonance Spectroscopy in Computer-Enhanced Structure Elucidation.
195. C. Peng, S. Yuan, C. Zheng, Y. Hui, H. Wu, and K. Ma, J. Chem. Inf. Comput. Sci., 34, 814 (1994). Application of Expert System Cisoc-Ses to the Structure Elucidation of Complex Natural Products.
196. M. E. Elyashberg, E. R. Martirosian, Y. Z. Karasev, H. Thiele, and H. Somberg, Analytica Chemica Acta, 337, 265 (1997). X-Pert: A User-Friendly Expert System for Molecular Structure Elucidation by Spectral Methods.
197. J.-L. Faulon and P. G. Hatcher, Energy and Fuels, 8, 402 (1994). Is There Any Order in the Structure of Lignin?
198. M. S. Diallo, A. Simpson, P. Gassman, J.-L. Faulon, J. J. H. Johnson, W. A. Goddard, III and P. G. Hatcher, Environ. Sci. & Techno., 37, 1783 (2003). 3-D Structural Modeling of Humic Acids through Experimental Characterization, Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid.
199. M. S. Diallo, A. Strachan, J.-L. Faulon, and W. A. Goddard, III Petroleum Science and Technology, 22, 877 (2004). Properties of Petroleum Geomacromolecules through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes.
200. A. Williams, G. Martin, K. A. Blinov, and M. E. Elyashberg, in 44th Annual Meeting of the American Society of Pharmacognosy, Chapel Hill, North Carolina, 2003. All Good Things to Those Who Wait: Solving a Structure Computationally after 10 Years of Human Effort.
201. L. A. Thompson and J. A. Ellman, Chem. Rev., 96, 555 (1996). Synthesis and Applications of Small Molecule Libraries.
202. E. M. Gordon, M. A. Gallop, and D. V. Patel, Acc. Chem. Res., 29, 144 (1996). Strategy and Tactics in Combinatorial Organic Synthesis. Applications to Drug Discovery.
203. F. Balkenhohl, C. v. d. Bussche-Hunnefeld, A. Lansky, and C. Zechel, Angew Chem. Int. Ed. Engl., 35, 2289 (1996). Combinatorial Synthesis of Small Organic Molecules.
204. G. S. Sittampalam, S. D. Kahl, and W. P. Janzen, Curr. Opin. Chem. Biol., 1, 384 (1997). High-Throughput Screening: Advances in Assay Technologies.
205. K. R. Oldenburg, Ann. Rep. Med. Chem., 33, 301 (1998). Current and Future Trends in High Throughput Screening for Drug Discovery.
206. R. Cramer III, D. Patterson, R. Clark, F. Soltanshahi, and M. Lawless, J. Chem. Inf. Comput. Sci., 38, 1010 (1998). Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research.
207. Y. C. Martin, Perspect. Drug Disc. Des., 7, 159 (1997). Challenges and Prospects For Computational Aids to Molecular Diversity.
208. D. C. Spellmeyer, J. M. Blaney, and E. M. Martin, in Practical Application of Computer-Aided Drug Design, P. S. Charifson, Ed., Dekker, New York, 1997, pp. 165-194. Computational Approaches to Chemical Libraries.
209. R. A. Lewis, S. D. Pickett, and D. E. Clark, in Reviews in Computational Chemistry, Vol. 16, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 2000, pp. 1-51. Computer-Aided Molecular Diversity Analysis and Combinatorial Library Design.
210. E. Kick, D. C. Roe, A. Skillman, G. Liu, T. Ewing, Y. Sun, I. Kuntz, and J. Ellman, Chemistry & Biology, 4, 297 (1997). Structure-Based Design and Combinatorial Chemistry Yield Low Nanomolar Inhibitors of Cathepsin D.
211. D. C. Roe, Appplication and Development of Tools for Structure-Based Drug Design, Ph.D. thesis, University of California, San Francisco, San Francisco, California, 1995.
212. Y. Sun, T. J. A. Ewing, A. G. Skillman, and I. D. Kuntz, J. Comput.-Aided Mol. Design, 12, 597 (1998). Combidock: Structure-Based Combinatorial Docking and Library Design.
213. M. Rarey and T. Lengauer, Perspect. Drug Disc. Des., 20, 63 (2000). A Recursive Algorithm for Efficient Combinatorial Library Docking.
214. H. Bohm, D. Banner, and L. Weber, J. Comput.-Aided Mol. Design, 13, 51 (1999). Combinatorial Docking and Combinatorial Chemistry: Design of Potent Non-Peptide Thrombin Inhibitors.
215. C. Murray, D. Clark, T. Auton, M. Firth, J. Li, R. Sykes, B. Waszkowycz, D. Westhead, and S. Young, J. Comput.-Aided Mol. Design, 11, 193 (1997). Pro-Select: Combining Structure-Based Drug Design and Combinatorial Chemistry for Rapid Lead Discovery. 1. Technology.
216. P. Willett, J. Barnard, and G. Downs, J. Chem. Inf. Comput. Sci., 38, 983 (1998). Chemical Similarity Searching.
217. S. Teig, J. Bio. Scr., 3, 85 (1998). Informative Libraries Are More Useful Than Diverse Ones.
218. C. Lipinski, F. Lombardo, B. Dominy, and P. Feeney, Advanced Drug Delivery Reviews, 23, 3 (1997). Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings.
219. J. Wang and K. Ramnarayan, J. Combinatorial Chemistry, 1, 524 (1999). Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds.
220. J. Sadowski and H. Kubinyi, J. Med. Chem., 41, 3325 (1998). A Scoring Scheme for Discriminating between Drugs and Nondrugs.
221. Ajay, W. Walters, and M. Murcko, J. Med. Chem., 41, 3314 (1998). Can We Learn to Distinguish between "Drug-Like" and "Nondrug-Like" Molecules?
222. V. Gillet, P. Willett, and J. Bradshaw, J. Chem. Inf. Comput. Sci., 37, 731 (1997). The Effectiveness Of Reactant Pools For Generating Structurally-Diverse Combinatorial Libraries.
223. E. Jamois, M. Hassan, and M. Waldman, J. Chem. Inf. Comput. Sci., 40, 63 (2000). Evaluation of Reagent-Based and Product-Based Strategies In the Design of Combinatorial Library Subsets.
224. R. Gugisch, A. Kerber, R. Laue, M. Meringer, and J. Weidinger, MATCH Commun. Math. Chem., 41, 189 (2000). Molgen-Comb, a Software Package for Combinatorial Chemistry.
225. G. Downs and J. Barnard, J. Chem. Inf. Comput. Sci., 37, 59 (1997). Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries.
226. B. Leland, B. Christie, J. Nourse, D. Grier, R. Carhart, T. Maffett, S. Welford, and D. Smith, J. Chem. Inf. Comput. Sci., 37, 62 (1997). Managing the Combinatorial Explosion.
227. A. Leach, J. Bradshaw, D. Green, and M. Hann, J. Chem. Inf. Comput. Sci., 39, 1161 (1999). Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design.
228. C. A. James, Daylight Theory Manual, Daylight, Chemical Information Systems Inc., Mission Viejo, California, 2004.
229. V. Lobanov and D. Agrafiotis, Combinatorial Chemistry & High Throughput Screening, 5, 167 (2002). Scalable Methods for the Construction and Analysis of Virtual Combinatorial Libraries.
230. R. Brown and Y. Martin, J. Med. Chem., 40, 2304 (1997). Designing Combinatorial Library Mixtures Using a Genetic Algorithm.
231. V. Gillet, P. Willett, P. Fleming, and D. Green, J. Molec. Graphics and Modelling, 20, 491 (2002). Designing Focused Libraries Using Moselect.
232. A. Good and R. A. Lewis, J. Med. Chem., 40, 3926 (1997). New Methodology For Profiling Combinatorial Libraries and Screening Sets: Cleaning Up The Design Process With HARPICK.
233. M. Hassan, J. Bielawski, J. Hempel, and M. Waldman, Molecular Diversity, 2, 64 (1996). Optimization and Visualization of Molecular Diversity of Combinatorial Libraries.
234. D. Agrafiotis, J. Chem. Inf. Comput. Sci., 37, 841 (1997). Stochastic Algorithms for Maximizing Molecular Diversity.
235. V. Gillet, J. Comput.-Aided Mol. Design, 16, 371 (2002). Reactant- and Product-Based Approaches to the Design of Combinatorial Libraries.
236. M. P. Beavers and X. Chen, J. Molec. Graphics and Modelling, 20, 463 (2002). Structure-Based Combinatorial Library Design: Methodologies And Applications.
237. T. Haque, A. Skillman, C. Lee, H. Habashita, I. Gluzman, T. Ewing, D. Goldberg, I. Kuntz, and J. Ellman, J. Med. Chem., 42, 1428 (1999). Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II.
238. L. B. Kier and L. H. Hall, Quant. Struct.-Act. Relat., 12, 383 (1993). The Generation of Molecular Structure for a Graph-Based Equation.
239. R. Bruggemann, S. Pudenz, L. Carlsen, P. B. Sorensen, M. Thomsen, and R. K. Mishra, SAR and QSAR in Envir. Res., 11, 473 (2001). The Use of Hasse Diagrams as a Potential Approach for Inverse QSAR.
240. S. Garg and L. E. K. Achenie, Biotechnol. Prog., 17, 412 (2001). Mathematical Programming Assisted Drug Design for Nonclassical Antifolates.
241. M. I. Skvortsova, K. S. Fedyaev, V. A. Palyulin, and N. S. Zefirov, Internet Electron. J. Mol. Des., 2, 70 (2003). Molecular Design of Chemical Compounds with Prescribed Properties from QSAR Models Containing the Hosoya Index.
242. D. P. Visco, Jr., R. S. Pophale, M. D. Rintoul, and J.-L. Faulon, J. Molecular Graphics and Modelling, 20, 429 (2002). Developing a Methodology for an Inverse Quantitative Structure Activity Relationship Using the Signature Molecular Descriptor.
243. C. J. Churchwell, M. D. Rintoul, S. Martin, D. P. Visco, Jr., A. Kotu, R. S. Larson, L. O. Sillerud, D. C. Brown, and J.-L. Faulon, J. Molecular Graphics and Modelling, 22, 263 (2004). The Signature Molecular Descriptor. 3. Inverse Quantitative Structure-Activity Relationship of ICAM-1 Inhibitory Peptides.
244. L. A. Goldberg and M. Jerrum, SIAM J. Comput., 29, 834 (1999). Randomly Sampling Molecules.
245. R. S. Pearlman, Chem. Des. Auto. News, 2, 1 (1987). Rapid Generation of High Quality Approximate 3D Molecular Structures.
246. J. Gasteiger, C. Rudolph, and J. Sadowski, Tetrahedron Comput. Method., 3, 537 (1990). Automatic Generation of 3D-Atomic Coordinates for Organic Molecules.
247. J. Sadowski and J. Gasteiger, Chem. Rev., 93, 2567 (1993). From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders.
248. J. Gasteiger, J. Sadowski, J. Schuur, P. Selzer, L. Steinhauer, and V. Steinhauer, J. Chem. Inf. Comput. Sci., 36, 1030 (1996). Chemical Information in 3D-Space.