Journal of Chemical Information and Computer Sciences, Volume 32

Volume 32, Number 1, January 1992

• Jerry Ray Dias:
  Studies in deciphering the information content of chemical formulas: a comprehensive study of fluorenes and fluoranthenes. 2-11
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• George G. Hall:
  Eigenvalue distributions for the graphs of alternant hydrocarbons. 11-13
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• Seymour B. Elk:
  Graph theoretical algorithm to canonically name the isomers of the regular polyhedranes. 14-22
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• Alexandru T. Balaban:
  Using real numbers as vertex invariants for third-generation topological indexes. 23-28
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• Zlatko Mihalic, Sonja Nikolic, Nenad Trinajstic:
  Comparative study of molecular descriptors derived from the distance matrix. 28-37
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• Manuel Garbalena, William C. Herndon:
  Optimum graph-theoretical models for enthalpic properties of alkanes. 37-42
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• R. B. King:
  Applications of graph theory and topology for the study of aromaticity in inorganic compounds. 42-47
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• K. Balasubramanian:
  Combinatorics of cluster enumeration. 47-54
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• Thomas G. Schmalz, Douglas J. Klein, B. L. Sandleback:
  Chemical graph-theoretical cluster expansion and diamagnetic susceptibility. 54-57
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• Milan Randic:
  Representation of molecular graphs by basic graphs. 57-69
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• Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
  Topological organic chemistry. 4. Graph theory, matrix permanents, and topological indices of alkanes. 69-72
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• Bjørg N. Cyvin, Jon Brunvoll, Sven J. Cyvin:
  Notes on fully benzenoid hydrocarbons and their constant-isomer series. 72-78
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• T. Zhou, Thomas L. Isenhour, Maria Zamfir Bleyberg, John C. Marshall:
  Object-oriented programming applied to laboratory automation. 1. An icon-based user interface for the Analytical Director. 79-87
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• Berthold J. Maier:
  Wiener and Randic topological indexes for graphs. 87-90
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• Henrik Eriksson:
  Domain-oriented knowledge-acquisition tool for protein purification planning. 90-95
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• J. R. Lee, Thomas L. Isenhour, John C. Marshall:
  The blackboard: a strategy for laboratory robotics. 96-100
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• Osman F. Guner, Douglas R. Henry, Robert S. Pearlman:
  Use of flexible queries for searching conformationally flexible molecules in databases of three-dimensional structures. 101-109
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• David T. Stanton, Peter C. Jurs:
  Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds. 109-115
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• Huixiao Hong, Xin Xinquan:
  ESSESA: An expert system for structure elucidation from spectra. 3. LNSCS for chemical knowledge representation. 116-120
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• Carl-Dieter Zachmann, Jürgen Brickmann:
  Hausdorff dimension as a quantification of local roughness of protein surfaces. 120-122
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Volume 32, Number 2, March 1992

• Luca Baumer, Guido Sello:
  New method for the calculation of bond native polarity using molecular electronic energy. 125-130
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• Serge S. Tratch, O. A. Lomova, D. V. Sukhachev, Vladimir A. Palyulin, Nikolai S. Zefirov:
  Generation of molecular graphs for QSAR studies: an approach based on acyclic fragment combinations. 130-139
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• Henrik Eriksson, Per Larses:
  ALF-A: a knowledge acquisition tool for troubleshooting of laboratory equipment. 139-144
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• J. E. Nellessen, John S. Fletcher:
  UTAB: a computer database on residues of xenobiotic organic chemicals and heavy metals in plants. 144-148
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• J. R. Lee, Thomas L. Isenhour, John C. Marshall:
  An expert system for analytical data management. 148-153
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• John Figueras:
  Automorphism and equivalence classes. 153-157
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• Louis Hodes:
  Limits of classification. 2. Comment on Lawson and Jurs. 157-166
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• I. P. Bangov:
  Computer-assisted structure generation from a gross formula. 5. Toward the solution of the isomorphism problem in generation of chemical graphs: generation of benzenoid hydrocarbons. 167-173
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• Ki Hwan Kim:
  JMP, Version 2. Software for Statistical Visualization on the Apple Macintosh. 174-175
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• Vicki Fontneau, Marc Zimmer:
  Pro-Search: Easy Online Information Retrieval for DIALOG. 176-178
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• Douglas A. Smith, James P. Adams:
  Un-Plot-It Automated Digitizing System. 178-179
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• David Bawden:
  Classification of chemical reactions: potential, possibilities and continuing relevance. 182
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Volume 32, Number 3, May 1992

• Chin Yu, Jan Fu Hwang, Tung Bo Chen, Von Wun Soo:
  RUBIDIUM, a program for computer-aided assignment of two-dimensional NMR spectra of polypeptides. 183-187
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• Andrew C. Good, Edward E. Hodgkin, W. Graham Richards:
  Utilization of Gaussian functions for the rapid evaluation of molecular similarity. 188-191
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• István Kolossváry, Wayne C. Guida:
  Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles. 191-199
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• Barbara Charton:
  Chemists' use of libraries. 199-203
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• Jerry Ray Dias:
  Deciphering the information content of chemical formulas: chemical and structural characteristics and enumeration of indacenes. 203-209
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• James B. Hendrickson, Camden A. Parks:
  A program for the FORWARD generation of synthetic routes. 209-215
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• Scott Davidson:
  Algorithm for selecting the parent structural unit of a ring-chain assembly. 215-221
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• Wolfgang Linert:
  Thermodynamic implications of substituent and solvent effects on reactivity. 221-226
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• Arthur A. Eggert, Anthony T. Jacob, Catherine H. Middlecamp:
  Converting chemical formulas to names: an expert strategy. 227-233
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• Alexandru T. Balaban, Nikhil Joshi, Lemont B. Kier, Lowell H. Hall:
  Correlations between chemical structure and normal boiling points of halogenated alkanes C1-C4. 233-237
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• Alexandru T. Balaban, Lemont B. Kier, Nikhil Joshi:
  Correlations between chemical structure and normal boiling points of acyclic ethers, peroxides, acetals, and their sulfur analogs. 237-244
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• Arthur Dalby, James G. Nourse, W. Douglas Hounshell, Ann K. I. Gushurst, David L. Grier, Burton A. Leland, John Laufer:
  Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. 244-255
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• B. G. Derendzhaev, S. A. Nekhoroshev, Konstantin S. Lebedev, S. P. Kirshanskii:
  Computer-aided molecular formula determination from mass, proton and carbon-13 NMR spectra. 255-260
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Volume 32, Number 4, July 1992

• Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz:
  Prediction of mass spectra from structural information. 264-271
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• Peter C. Jurs, Jon W. Ball, Lawrence S. Anker, Todd L. Friedman:
  Carbon-13 nuclear magnetic resonance spectrum simulation. 272-278
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• Gary W. Small:
  Database retrieval techniques for carbon-13 nuclear magnetic resonance spectrum simulation. 279-285
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• Marc Cadisch, Margit Farkas, Jean Thomas Clerc, Ernö Pretsch:
  SpecTool: a hypermedia toolkit for structure elucidation. 286-290
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• Ernö Pretsch, Andras Furst, Martin Badertscher, Renate Buergin, Morton E. Munk:
  C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules. 291-295
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• Krishnan Balasubramanian:
  Combinatorics of NMR and ESR spectral simulations. 296-298
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• M. Tusar, L. Tusar, Simona Bohanec, Jure Zupan:
  Proton and carbon-13 NMR spectra simulation. 299-303
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• Douglas J. Klein, Zlatko Mihalic, Dejan Plavsic, Nenad Trinajstic:
  Molecular topological index: a relation with the Wiener index. 304-305
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• David T. Stanton, Leanne M. Egolf, Peter C. Jurs, Martin G. Hicks:
  Computer-assisted prediction of normal boiling points of pyrans and pyrroles. 306-316
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• Dmitry E. Lushnikov, Nikolai S. Zefirov:
  Fragmentations and the "feeling of goal" in computer-assisted synthesis. 317-322
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• M. Leonor Contreras, R. Valdivia, Roberto Rozas:
  Exhaustive generation of organic isomers. 1. Acyclic structures. 323-330
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• Michel Petitjean:
  Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds. 331-337
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• Jean-Loup Faulon:
  On using graph-equivalent classes for the structure elucidation of large molecules. 338-348
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• Frank A. Settle, Peter J. Walter, H. M. Kingston, Michael A. Pleva, Terri Snider, William Boute:
  An expert-database system for sample preparation by microwave dissolution. 2. Electronic transfer and implementation of standard methods. 349-353
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• Shinsaku Fujita:
  Promolecules with a subsymmetry of D.infin.h. Combinatorial enumeration and stereochemical properties. 354-363
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• Harry P. Schultz, Tor P. Schultz:
  Topological organic chemistry. 5. Graph theory, matrix hafnians and pfaffians, and topological indexes of alkanes. 364-368
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• K. Janardhanam, S. V. J. Lakshman:
  BASIC programs for the evaluation of wavenumbers and for solving polynomials. 369-372
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• Joe R. McDaniel, Jason R. Balmuth:
  Kekule: OCR-optical chemical (structure) recognition. 373-378
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• Andrew R. Leach, Andrew Smellie:
  A combined model-building and distance-geometry approach to automated conformational analysis and search. 379-385
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• Lionello Pogliani:
  Matrix formalism of the mnemonic diagram for thermodynamic relationships. 386-387
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• Peter C. Jurs:
  Mathematica. 388-391
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• C. H. Lochmuller:
  Edifice. 391
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• Kevin Moore:
  TableCurve 3.0. 392
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• William G. Town:
  ISIS/Draw for the Macintosh. 393
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• Steven K. Pollack:
  Scientific Reference System II. 394
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• Michael Whitbeck:
  Bretherick's Reactive Chemical Hazards Database. Version 1.00. 395-397
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• Alexandru T. Balaban, Dan Ciubotariu, Mihai Medeleanu:
  Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors. 399
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Volume 32, Number 5, September 1992

• Jon C. Baber, Edward E. Hodgkin:
  Automatic assignment of chemical connectivity to organic molecules in the Cambridge Structural Database. 401-406
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• Fangzhi Gu, Jianji Wang:
  The numbers of structural isomers, stereoisomers, and chiral and achiral stereoisomers of fluorochloroalkanes. 407-410
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• A. Peter Johnson, Chris Marshall, Philip N. Judson:
  Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description. 411-417
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• A. Peter Johnson, Chris Marshall:
  Starting material oriented retrosynthetic analysis in the LHASA program. 2. Mapping the SM and target structures. 418-425
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• A. Peter Johnson, Chris Marshall:
  Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity. 426-429
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• Donald J. Polton:
  A new method of nodal numbering for cyclic and acyclic structures. 430-436
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• Lu Xu, Yonghui Xiao, Deqian Li:
  An expert system for solvent extraction of rare earths. 437-442
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• Delin Qu, Bao Fu, Masaaki Muraki, Toyohiko Hayakawa:
  An encoding system for a group contribution method. 443-447
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• Delin Qu, Jianmin Su, Masaaki Muraki, Toyohiko Hayakawa:
  A decoding system for a group contribution method. 448-452
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• John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch:
  Computer storage and retrieval of generic chemical structures in patents. 14. Fragment generation from generic structures. 453-462
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• Gobinda G. Chowdhury, Michael F. Lynch:
  Automatic interpretation of the texts of chemical patent abstracts. 1. Lexical analysis and categorization. 463-467
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• Gobinda G. Chowdhury, Michael F. Lynch:
  Automatic interpretation of the texts of chemical patent abstracts. 2. Processing and results. 468-473
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• Gilles Klopman, Shaomeng Wang, D. M. Balthasar:
  Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation. 474-482
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• M. Leonor Contreras, R. Valdivia, Roberto Rozas:
  Exhaustive generation of organic isomers. 2. Cyclic structures: new compact molecular code. 483-491
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• Tomoo Aoyama, Hiroshi Ichikawa:
  Neural networks as nonlinear structure-activity relationship analyzers. Useful functions of the partial derivative method in multilayer neural networks. 492-500
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• Lingran Chen, Wolfgang Robien:
  MCSS: a new algorithm for perception of maximal common substructures and its application to NMR spectral studies. 1. The algorithm. 501-506
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• Lingran Chen, Wolfgang Robien:
  MCSS: a new algorithm for perception of maximal common substructures and its application to NMR spectral studies. 2. Applications. 507-510
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• Karen J. Hamrick, Heinz P. Kollig, Bruce A. Bartell:
  Computerized extrapolation of hydrolysis rate data. 511-514
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• Thomas R. Hagadone:
  Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases. 515-521
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• Robert D. Brown, Geoffrey M. Downs, Peter Willett, Anthony P. F. Cook:
  Hyperstructure model for chemical structure handling: generation and atom-by-atom searching of hyperstructures. 522-531
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• Sven J. Cyvin, Fuji Zhang, Bjørg N. Cyvin, Xiaofeng Guo, Jon Brunvoll:
  Enumeration and classification of benzenoid systems. 32. Normal perifusenes with two internal vertices. 532-540
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• R. Gautzsch, Peter Zinn:
  List operations on chemical graphs. 1. Basic list structures and operations. 541-550
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• R. Gautzsch, Peter Zinn:
  List operations on chemical graphs. 2. Combining basic list operations. 551-555
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• D. I. Cooke-Fox, J. F. Ewart, G. H. Kirby, M. R. Lord, J. D. Rayner:
  The Concise Connection Table: collected definitions with extensions for stereochemistry and saccharides. 556-559
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Volume 32, Number 6, November 1992

• Stephen R. Heller:
  Similarity in organic chemistry: A summary of the Beilstein Institute Conference. 578-579
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• Dennis H. Rouvray:
  Definition and role of similarity concepts in the chemical and physical sciences. 580-586
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• Neil L. Allan, David L. Cooper:
  A momentum-space approach to molecular similarity. 587-590
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• Eric M. Gifford, Mark A. Johnson, David G. Kaiser, Chun Che Tsai:
  Visualizing relative occurrences in metabolic transformations of xenobiotics using structure-activity maps. 591-599
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• Ramon Carbó, Blanca Calabuig:
  Quantum similarity measures, molecular cloud description, and structure-properties relationships. 600-606
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• Nicholas C. Perry, Vincent J. Van Geerestein:
  Database searching on the basis of three-dimensional molecular similarity using the SPERM program. 607-616
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• Peter J. Artymiuk, Peter A. Bath, Helen M. Grindley, Catherine A. Pepperrell, Andrew R. Poirrette, David W. Rice, David A. Thorner, David J. Wild, Peter Willett:
  Similarity searching in databases of three-dimensional molecules and macromolecules. 617-630
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• Martin G. Hicks:
  Similarity and the Beilstein Information System: Searching for concepts with current facts. 631-638
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• Yoshimasa Takahashi, Masayuki Sukekawa, Shin-ichi Sasaki:
  Automatic identification of molecular similarity using reduced-graph representation of chemical structure. 639-643
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• John M. Barnard, Geoffrey M. Downs:
  Clustering of chemical structures on the basis of two-dimensional similarity measures. 644-649
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• Paul G. Mezey:
  Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations. 650-656
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• Philip N. Judson:
  Structural similarity searching using descriptors developed for structure-activity relationship studies. 657-663
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• William Fisanick, Kevin P. Cross, Andrew Rusinko III:
  Similarity searching on CAS Registry substances. 1. Global molecular property and generic atom triangle geometric searching. 664-674
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• Alexander J. Lawson:
  Organic reaction similarity in information processing. 675-679
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• Denis M. Bayada, Richard W. Simpson, A. Peter Johnson, Claude Laurenço:
  An algorithm for the multiple common subgraph problem. 680-685
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• Milan Randic:
  Similarity based on extended basis descriptors. 686-692
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• Robert Ponec, Martin Strnad:
  Similarity ideas in the theory of pericyclic reactivity. 693-699
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• Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, J. Royce Rose:
  Similarity concepts for the planning of organic reactions and syntheses. 700-712
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• Guido Sello:
  Reaction prediction: the suggestions of the Beppe program. 713-717
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• Stephen Hanessian, Maurizio Botta, Benoit Larouche, Ani Boyaroglu:
  Computer-assisted perception of similarity using the Chiron program: a powerful tool for the analysis and prediction of biogenetic patterns. 718-722
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• U. M. Weigel, Rainer Herges:
  Automatic interpretation of infrared spectra: recognition of aromatic substitution patterns using neural networks. 723-731
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• Gerald M. Maggiora, David W. Elrod, Robert G. Trenary:
  Computational neural networks as model-free mapping devices. 732-741
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• Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal:
  Application of recurrent neural networks in chemistry. Prediction and classification of carbon-13 NMR chemical shifts in a series of monosubstituted benzenes. 742-747
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• Eric Fontain:
  Application of genetic algorithms in the field of constitutional similarity. 748-752
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• William B. Gleason, William H. Ojala:
  ALCHEMY III, Three-Dimensional Molecular Modeling Software. 753-754
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• Brian Warling:
  EndNote Plus: Enhanced Reference Database and Bibliography Maker. 755-756
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• Brian J. Teppen:
  HyperChem, release 2: molecular modeling for the personal computer. 757-759
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