Journal of Chemical Information and Computer Sciences, Volume 33

Volume 33, Number 1, January 1993

• J. Gilbert Kaufman:
  Physiognomy of numeric/factual chemical and material property data. 2-5
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• J. H. Westbrook:
  Problems in the computerization of chemical information: capture of tabular and graphical data. 6-17
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• Charles E. Gragg:
  Recent ASTM standardization developments for chemical information. 18-21
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• Anthony J. Barrett:
  Socioeconomic aspects of materials data: serving the user. 22-26
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• Charles W. Moulton:
  Composition: a critical property for chemical and material databases. 27-30
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• Gordon H. Wood, John R. Rodgers, S. Roger Gough:
  Operation of an international data center: Canadian Scientific Numeric Database Service. 31-35
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• C. Y. Ho, H. H. Li:
  Numerical databases on materials property data at CINDAS/Purdue University. 36-45
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• V. J. Drago, J. G. Kaufman:
  Technical features of the Chemical and Materials Property Data Network services on STN International. 46-51
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• Andreas Barth:
  SpecInfo: An integrated spectroscopic information system. 52-58
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• J. T. Staley:
  Personal computer programs to generate reference diffraction patterns. 59-69
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• Tadeusz Marek Krygowski:
  Crystallographic studies of inter- and intramolecular interactions reflected in aromatic character of .pi.-electron systems. 70-78
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• Ramaswamy Nilakantan, Norman Bauman, R. Venkataraghavan:
  New method for rapid characterization of molecular shapes: applications in drug design. 79-85
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• Joel F. Studebaker:
  Computers in the new drug application process. 86-94
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• Donald J. Polton:
  A nonunique path connectivity matrix. 95-101
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• Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
  Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. 102-111
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• Andrew C. Good, W. Graham Richards:
  Rapid evaluation of shape similarity using Gaussian functions. 112-116
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• Jerry Ray Dias:
  Notes on constant-isomer series. 117-127
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• Martin J. Schweiger:
  Automatic assignment of molecule keywords. 128-130
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• Heinz P. Kollig, Brenda E. Kitchens, Karen J. Hamrick:
  FATE, the environmental fate constants information database. 131-134
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• Brian T. Luke:
  Displaying the structure of molecules by multidimensional plots of their torsion angles. 135-142
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• Lemont B. Kier, Lowell H. Hall, Jack W. Frazer:
  Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts. 143-147
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• Lowell H. Hall, Lemont B. Kier, Jack W. Frazer:
  Design of molecules from quantitative structure-activity relationship models. 2. Derivation and proof of information transfer relating equations. 148-152
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• Bojan Mohar, Darko Babic, Nenad Trinajstic:
  A novel definition of the Wiener index for trees. 153-154
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• Marissa A. Hendrickson, Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz:
  CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data. 155-163
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• Tibor Braun, Wolfgang Glänzel, Hajnalka Maczelka, Sándor Zsindely:
  Image of analytical chemistry as reflected in the Analytical Abstracts database: Journal coverage, concentration, and dispersion of the analytical literature. 164-173
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• John S. Delaney, Anne Mullaley, Graham W. Mullier, Graham J. Sexton, Robin Taylor, Russell C. Viner:
  Rapid construction of data tables for quantitative structure-activity relationship studies. 174-178
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Volume 33, Number 2, March 1993

• Peter E. Barker, Leslie Bretherick, Frank A. A. Kay:
  Problems and solutions in the development of hard and soft versions of a chemical reaction hazards database. 184-192
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• Milan Kunz:
  About metrics of bibliometrics. 193-196
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• Marko Razinger, Krishnan Balasubramanian, Morton E. Munk:
  Graph automorphism perception algorithms in computer-enhanced structure elucidation. 197-201
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• D. Ricard, Claude Cachet, Daniel Cabrol-Bass, Thomas P. Forrest:
  Neural network approach to structural feature recognition from infrared spectra. 202-210
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• C. Duvenbeck, Peter Zinn:
  List operations on chemical graphs. 3. Development of vertex and edge models for fitting retention index data. 211-219
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• C. Duvenbeck, Peter Zinn:
  List operations on chemical graphs. 4. Using edge models for prediction of retention index data. 220-230
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• Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Zlatko Mihalic, Nenad Trinajstic:
  The walk ID number revisited. 231-233
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• Paul R. West, Andrew J. Mort:
  "SpectraGraph" and "SpectraSort": Mass spectral display and interpretation software for the Macintosh. 234-239
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• Harry P. Schultz, Tor P. Schultz:
  Topological organic chemistry. 6. Graph theory and molecular topological indexes of cycloalkanes. 240-244
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• Ron Wehrens, Carlos B. Lucasius, Lutgarde M. C. Buydens, Gerrit Kateman:
  Sequential assignment of 2D-NMR spectra of proteins using genetic algorithms. 245-251
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• Dusanka Janezic, Bojan Orel:
  Implicit Runge-Kutta method for molecular dynamics integration. 252-257
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• Annick Panaye, Jean-Pierre Doucet, Bo Tao Fan:
  Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures. 258-265
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• Mario Marsili, Heinz Saller:
  ANALOGS: a computer program for the design of multivariate sets of analog compounds. 266-269
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• Amiram Goldblum, Anwar Rayan, Amit Fliess, Meir Glick:
  Extending crystallographic information with semiempirical quantum mechanics and molecular mechanics: A case of aspartic proteinases. 270-274
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• Gordon G. Cash, Joseph J. Breen:
  Correlation of graph-theoretical parameters with biological activity. 275-279
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Volume 33, Number 3, May 1993

• Stephen R. Heller:
  Chemical information activities: What the future holds. 284-291
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• Aleksandar Sabljic, Davor Horvatic:
  GRAPH III: A computer program for calculating molecular connectivity indices on microcomputers. 292-295
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• Gyula Tasi, István Pálinkó, Levente Nyerges, Pal Fejes, Horst Foerster:
  Calculation of electrostatic potential maps and atomic charges for large molecules. 296-299
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• Cyndi W. Porter, Roger W. Strassburg, Kenneth Bower, Charles Bower, Robert Ferrante, Dean Frate:
  Advanced technology: Multimedia in a large class. 300-302
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• Kenneth L. Ratzlaff, David VanderVelde:
  Development of a Fourier transform NMR Instrument simulator. 303-309
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• Jiaju Zhou, Qian Xie, Dunming Sun, Guirong Xie, Lingxiao Cao, Zhihong Xu:
  Structure-activity relationships on pesticides: A development in methodology and its software system. 310-319
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• Jean-Pierre Doucet, Annick Panaye, E. Feuilleaubois, P. Ladd:
  Neural networks and carbon-13 NMR shift prediction. 320-324
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• Yehudit J. Dori, Nitza Barnea:
  A computer-aided instruction module on polymers. 325-331
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• Rupika Delgoda, James Douglas Pulfer:
  Application of pattern recognition techniques to mass spectrometric data for sequencing C-terminal peptide residue series. 332-337
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• P. Ibison, M. Jacquot, F. Kam, A. G. Neville, Richard W. Simpson, Christian A. G. Tonnelier, T. Venczel, A. Peter Johnson:
  Chemical literature data extraction: The CLiDE Project. 338-344
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• Dorit Arad, Racheli Kreisberg, Michael Shokhen:
  Structural and mechanistic aspects of 3C proteases from the picornavirus family. 345-349
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• Geert J. Postma, Gerrit Kateman:
  A systematic representation of analytical chemical actions. 350-368
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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. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components. 369-377
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• Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto:
  Inorganic chemical knowledge representation using dynamic data structures. 378-384
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• Johann Gasteiger, Klaus-Peter Schulz, C. Kredler:
  Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods. 385-394
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• Klaus-Peter Schulz, Johann Gasteiger:
  Elucidation of chemical reactivity using an associative memory system. 395-406
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• Otto Exner, Ivan Kramosil, Igor Vajda:
  Mathematical evaluation of the fit of a theory with experimental data. 407-411
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• P. Thangavel, Ponnambalam Venuvanalingam:
  Algorithms for the computation of molecular distance matrix and distance polynomial of chemical graphs on parallel computers. 412-414
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• Roger Attias:
  Generative graphs and representation by induction of orders: the RIO general model of EURECAS. 415-420
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• Alexandru T. Balaban, Mircea V. Diudea:
  Real number vertex invariants: Regressive distance sums and related topological indexes. 421-428
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• Alexandru T. Balaban, Xiaoyu Liu, Sven J. Cyvin, Douglas J. Klein:
  Benzenoids with maximum Kekule structure counts for given numbers of hexagons. 429-436
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• Pahala Simamora, Allan H. Miller, Samuel H. Yalkowsky:
  Melting point and normal boiling point correlations: applications to rigid aromatic compounds. 437-440
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• Lingran Chen, Wolfgang Robien:
  Sophisticated algorithm for automatic extraction and analysis of substituent-induced chemical shift differences on carbon-13 NMR spectra. 441-446
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• Lingran Chen, Wolfgang Robien:
  Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm. 447-452
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• Mark D. Jackson:
  Modeling of numerical atomic electron density data with analytical functions. 453-457
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• Arthur A. Eggert, Anthony T. Jacob, Catherine H. Middlecamp:
  Converting chemical names to formulas: A second expert problem. 458-465
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• Sven J. Cyvin, Bjørg N. Cyvin, Jon Brunvoll, Egil Brendsdal, Fuji Zhang, Xiaofeng Guo, Ratko Tosic:
  Theory of polypentagons. 466-474
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• Jun Xu, Bryan C. Sanctuary, B. N. Gray:
  Automated extraction of spin coupling topologies from 2D NMR correlation spectra for protein proton resonance assignment. 475-489
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• Jun Xu, Bryan C. Sanctuary:
  CPA: Constrained partitioning algorithm for initial assignment of protein proton resonances from MQF-COSY. 490-500
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• H. Feinberg, H. M. Greenblatt, G. Shoham:
  Structural studies of the role of the active site metal in metalloenzymes. 501-516
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• William G. Kofron, Ann D. Bolek:
  The Aldrich Catalog on CD-ROM. 517-518
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• Tracy Primich:
  ALC: Active Library on Corrosion. 519-520
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• Venkat K. Raman:
  ConSystant and Chemeleon. 521-522
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• Thomas H. Richardson:
  STN Mentor Laboratory: A Review of Software. 523-524
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• D. W. Bearden:
  HyperChem release 2 for the silicon graphics workstation. 525-528
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Volume 33, Number 4, July 1993

• John M. Barnard:
  Substructure searching methods: Old and new. 532-538
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• Alexander Bartmann, Helmut Maier, Dirk Walkowiak, Bernard Roth, Martin G. Hicks:
  Substructure searching on very large files by using multiple storage techniques. 539-541
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• Zoltan M. Nagy:
  How can parallel algorithms help to find new sequential algorithms? 542-544
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• Bradley D. Christie, Burton A. Leland, James G. Nourse:
  Structure searching in chemical databases by direct lookup methods. 545-547
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• William Fisanick, Kevin P. Cross, J. Christopher Forman, Andrew Rusinko III:
  Experimental system for similarity and 3D searching of CAS registry substances. 1. 3D substructure searching. 548-559
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• G. H. Kirby, Donald J. Polton:
  Systematic chemical nomenclatures in the computer age. 560-563
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• Paul E. van der Vet, Nicolaas J. I. Mars:
  Structured system of concepts for storing, retrieving, and manipulating chemical information. 564-568
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• T. Zhou, Thomas L. Isenhour, John C. Marshall:
  Object-oriented programming applied to laboratory automation. 2. The object-oriented Chemical Information Manager for the Analytical Director. 569-576
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• Geoffrey M. J. West:
  Predicting phosphorus NMR shifts using neural networks. 577-589
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• Yuyuan Yao, Lu Xu, Yiqiu Yang, Xiushun Yuan:
  Study on structure-activity relationships of organic compounds: Three new topological indexes and their applications. 590-594
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• H. Kavak, R. Esen:
  Spectrum comparison of IR data taken from different spectrometers with various precision. 595-597
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• Lowell H. Hall, Robert S. Dailey, Lemont B. Kier:
  Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3. 598-603
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• Cheng Wentang, Zhang Ying, Yu Feibai:
  New computer representation for chemical structures: Two-level compact connectivity tables. 604-608
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• Suzanne E. Bell, W. C. Mead, R. D. Jones, Gary A. Eiceman, Robert G. Ewing:
  Connectionist hyperprism neural network for the analysis of ion mobility spectra: An empirical evaluation. 609-615
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• Leanne M. Egolf, Peter C. Jurs:
  Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques. 616-625
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• István Lukovits:
  Frequency of even and odd numbers in distance matrixes of trees. 626-629
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• Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov:
  Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). 630-634
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• Zhuming Ai, Yu Wei:
  Knowledge based method for building molecular models. 635-638
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• Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz:
  Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data. 639-646
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Volume 33, Number 5, September 1993

• Roger Attias, Michel Petitjean:
  Statistical analysis of atom topological neighborhoods and multivariate representations of a large chemical file. 649-656
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• Bo Tao Fan, Annick Panaye, Jean-Pierre Doucet, Alain Barbu:
  Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table. 657-662
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• Laszlo Domokos:
  Beilstein ring search system. 1. General design. 663-667
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• Jun Xu, Suzana K. Straus, Bryan C. Sanctuary, Laird Trimble:
  Automation of protein 2D proton NMR assignment by means of fuzzy mathematics and graph theory. 668-682
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• Gerta Rücker, Christoph Rücker:
  Counts of all walks as atomic and molecular descriptors. 683-695
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• Theodore I. Bieber, Mark D. Jackson:
  Applications of degree distribution. 1. (a) General discussion and computer generation of degree distributions. (b) Maximal degree distributions. 696-700
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• Mark D. Jackson, Theodore I. Bieber:
  Applications of degree distribution. 2. Construction and enumeration of isomers in the alkane series. 701-708
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• Milan Randic, Xiaofeng Guo, T. Oxley, H. K. Krishnapriyan:
  Wiener matrix: Source of novel graph invariants. 709-716
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• John Figueras:
  Morgan revisited. 717-718
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• Simona Bohanec, Marko Perdih:
  Symmetry of chemical structures: A novel method of graph automorphism group determination. 719-726
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• Jan-Willem Boiten, Jan H. Noordik, Marinus B. Groen:
  Cationic polyene cyclizations. A computer assisted synthesis approach. 727-735
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• Hans Lohninger:
  Evaluation of neural networks based on radial basis functions and their application to the prediction of boiling points from structural parameters. 736-744
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• Bjørg N. Cyvin, Sven J. Cyvin, Jon Brunvoll:
  New picture for constant-isomer series of benzenoids and related systems. 745-749
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• Mary P. Bradley, Wendy Richardson, Gordon M. Crippen:
  Deducing molecular similarity using Voronoi binding sites. 750-755
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• Bruce L. Bush, Robert P. Sheridan:
  PATTY: A programmable atom type and language for automatic classification of atoms in molecular databases. 756-762
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• Elke Lang, Jürgen Brickmann:
  Storage techniques and analysis tools founding a knowledge-based system for conformation prediction. 763-768
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• Carlos Adriel Del Carpio, Yoshimasa Takahashi, Shin-ichi Sasaki:
  Automatic identification and manipulation of receptor sites in proteins. 2. Electrostatic complementarity analysis for the evaluation and selection of candidate ligand receptor sites. 769-775
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• Wolfgang Linert, Franz Renz:
  Modeling crystal structures by numerical methods: a tool for practical structure analysis. 776-781
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• Paul A. Edwards:
  CHEMiCALC. The Chemistry Companion. 782-783
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• Dale A. Johnson:
  ChemWindow, Version 2.11. 784-786
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• Gus J. Palenik:
  ChemWindow. 787
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• Kimberly Cousins:
  ChemOffice Plus: A Package of Programs for Chemists. 788-789
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• Loren D. Mendelsohn:
  Chapman and Hall Dictionary of Organic Compounds on CD-ROM. 790-792
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• C. H. Lochmuller:
  Derive. 793
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• Tilman Brodmeier, Ernö Pretsch:
  MacSpec and ConvertIt. 794-795
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Volume 33, Number 6, November 1993

• Hajime Tokuno:
  Comparison of Markush structure databases. 799-804
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• Robert Ponec:
  Similarity approach to chemical reactivity. A simple criterion for discriminating between one-step and stepwise reaction mechanisms in pericyclic reactivity. 805-811
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• Marko Razinger, Krishnan Balasubramanian, Marko Perdih, Morton E. Munk:
  Stereoisomer generation in computer-enhanced structure elucidation. 812-825
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• Barry K. Lavine, A. B. Stine, Howard Mayfield, Robert Gunderson:
  Application of high-resolution computer graphics to pattern recognition analysis. 826-834
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• Alan R. Katritzky, Ekaterina Gordeeva:
  Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. 835-857
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• Ad H. M. Thiers, Jack A. M. Leunissen, Todd M. Miller, G. Schaftenaar, Jan H. Noordik:
  Computational chemistry network services and user interfacing. 858-862
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• Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
  Topological organic chemistry. 7. Graph theory and molecular topological indexes of unsaturated and aromatic hydrocarbons. 863-867
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• Pu Qian:
  Two samples interleaved carbon hydrogen nitrogen microanalysis and its program design. 868-870
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• Kenji Okada:
  Application of automated structure analysis to some organic compounds using PCs. 1. Automated Patterson techniques. 871-878
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• Jiri Pospichal, Vladimir Kvasnicka:
  Fast evaluation of chemical distance by a simulated-annealing algorithm. 879-885
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• Axel Drefahl, Martin Reinhard:
  Similarity-based search and evaluation of environmentally relevant properties for organic compounds in combination with the group contribution approach. 886-895
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• Ingvar C. Lagerstedt, Thomas Olsson:
  A steric model for the prediction of stereoselectivity at carbonyl carbons in cyclic compounds. 896-904
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• Eleanor M. Ricketts, John Bradshaw, Mike Hann, Fiona Hayes, Neil Tanna, David M. Ricketts:
  Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural Database. 905-925
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• Gayle S. Baker:
  CRC's Properties of Organic Compounds CD-ROM. 926-927
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• G. Alan Schick:
  Ami Pro 3.0 for Windows for Chemists. 928-929
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• Richard W. Schwenz, David L. Pringle:
  Word Perfect Presentations 2.0 for DOS. 930
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• James L. Pazun:
  Hyperchem release 3 for windows. 931-933
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