Journal of Chemical Information and Computer Sciences, Volume 30

Volume 30, Number 1, February 1990

• Alan Gelberg:
  William Joseph Wiswesser. 1
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• Roger Attias, Jacques-Emile Dubois:
  Substructure systems: concepts and classifications. 2-7
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• Roberto Rozas, Hugo Fernandez:
  Automatic processing of graphics for image databases in science. 7-12
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• Gilles Klopman, Chandan Raychaudhury:
  Vertex indexes of molecular graphs in structure-activity relationships: a study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons. 12-19
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• Ad H. M. Thiers, Jan H. Noordik, J. Boerhout:
  Use of vector processing to search the Cambridge Structural Database. 19-22
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• Kei Takeuchi, Chiaki Kuroda, Masaru Ishida:
  Prolog-based functional group perception and calculation of 1-octanol/water partition coefficients using Rekker's fragment method. 22-26
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• Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
  Topological organic chemistry. 2. Graph theory, matrix determinants and eigenvalues, and topological indexes of alkanes. 27-29
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• Dusanka Janezic, Matej Penca, B. B. Lide, David R. Lide:
  Graphical handling of wide-ranging data: graphing of photon cross-section data. 30-32
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• Richard L. M. Synge:
  25 Years of Science Citation Index - some experiences. 33-35
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• Richard G. Lawson, Peter C. Jurs:
  New index for clustering tendency and its application to chemical problems. 36-41
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• Nathan M. Lacoff, James E. Franke, Joseph T. Warden:
  Time-resolved EPR spectroscopy in a Unix environment. 42-48
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• Melvin L. Spann, Miriam L. Perkins:
  CHEMLEARN: microcomputer-based training for CHEMLINE, an alternative to formal classroom training. 48-52
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• Jerry Ray Dias:
  Isomer enumeration and topological characteristics of benzenoid quinones. 53-61
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• Jerry Ray Dias:
  Benzenoid series having a constant number of isomers. 61-64
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• Ramaswamy Nilakantan, Norman Bauman, Kevin S. Haraki, R. Venkataraghavan:
  A ring-based chemical structural query system: use of a novel ring-complexity heuristic. 65-68
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• Seymour B. Elk:
  Interpretation of Kuratowski's theorem in graph theory as both a topological abstraction and a chemical reality. 69-72
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• Thomas F. Kaltenbach, Gary W. Small:
  Determination of structural similarity by quantitative comparisons of Wiswesser Line Notation entries. 73-80
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• John M. Barnard:
  Draft specification for revised version of the Standard Molecular Data (SMD) Format. 81-96
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Volume 30, Number 2, May 1990

• Vladimir Kvasnicka, Jiri Pospichal:
  Canonical indexing and constructive enumeration of molecular graphs. 99-105
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• Cheng Qian, William Fisanick, Dale E. Hartzler, Steven W. Chapman:
  Enhanced algorithm for finding the smallest set of smallest rings. 105-110
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• Gerard Carrier, Annick Panaye, Jacques-Emile Dubois:
  Topological structural information in the CAS file: statistical occurrences of DARC concentric fragments. 1. Basic carbon substructures. 110-121
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• D. I. Cooke-Fox, G. H. Kirby, M. R. Lord, J. D. Rayner:
  Computer translation of IUPAC systematic organic chemical nomenclature. 4. Concise connection tables to structure diagrams. 122-127
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• D. I. Cooke-Fox, G. H. Kirby, M. R. Lord, J. D. Rayner:
  Computer translation of IUPAC systematic organic chemical nomenclature. 5. Steroid nomenclature. 128-132
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• Donald F. Averill, Kristi C. Baird, Laura L. Hopkins, Mark J. Yerkes:
  Fourier transform infrared spectroscopy without an FTIR spectrometer: library searching and concise storage of spectra. 133-136
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• Richard G. Lawson, Peter C. Jurs:
  Cluster analysis of acrylates to guide sampling for toxicity testing. 137-144
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• William Fisanick:
  The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts. 145-154
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• Paul A. D. de Maine, B. C. Cartee, M. S. Wojtyna, Margaret M. de Maine:
  Computer tool kit for chemists. 1. Design considerations for interfaces. 155-159
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• Jan V. Knop, Wolfgang R. Mueller, Klaus Szymanski, Nenad Trinajstic:
  Use of small computers for large computations: enumeration of polyhex hydrocarbons. 159-160
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• Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Nenad Trinajstic:
  Molecular topological index. 160-163
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• C.-S. Ai, Paul E. Blower Jr., Robert H. Ledwith:
  Extraction of chemical reaction information from primary journal text. 163-169
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• Guenter Poetzscher, A. J. C. Wilson:
  User needs in chemical information. 169-173
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• Richard B. Davidson, S. Scott Zimmerman:
  CONTOUR, a general contour-plotting program for IBM-compatible microcomputers, and its application to peptides. 174-177
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• Arleen N. Somerville:
  Perspectives and criteria for chemical information instruction. 177-181
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• Arthur A. Eggert, Catherine H. Middlecamp, Elizabeth Kean:
  An oxidation number assignment expert for CHEMPROF. 181-187
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• Gerta Rücker, Christoph Rücker:
  Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes. 187-191
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• Martin G. Hicks, Clemens Jochum:
  Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS, CAS Registry MVSSS, and S4 substructure search systems. 191-199
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Volume 30, Number 3, August 1990

• Huixiao Hong, Xin Xinquan:
  ESSESA: an expert system for elucidation of structures from spectra. 1. Knowledge base of infrared spectra and analysis and interpretation programs. 203-210
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• Sven J. Cyvin, Jon Brunvoll, Bjørg N. Cyvin:
  Enumeration and classification of coronoid hydrocarbons. 10. Double coronoids. 210-222
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• Gordon M. Crippen, Timothy F. Havel:
  Global energy minimization by rotational energy embedding. 222-227
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• Carus Behnke, Joachim Bargon:
  Computer-assisted topological analysis and completion of chemical reactions. 228-237
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• David Weininger:
  SMILES, 3. DEPICT. Graphical depiction of chemical structures. 237-243
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• Sandor Barcza, Lawrence A. Kelly, Christopher D. Lenz:
  Computerized retrieval of information on biosynthesis and metabolic pathways. 243-251
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• Jerry Ray Dias:
  Benzenoid series having a constant number of isomers. 2. Topological characteristics of strictly pericondensed constant-isomer benzenoid series. 251-256
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• Zhihong Xu, Qian Dong, Xinjian Yan, Xiaoxia Li, Li Guo:
  The knowledge-based organic physical property data system (KB-OPDS). 256-263
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• Xiaoyu Liu, Krishnan Balasubramanian, Morton E. Munk:
  Computational techniques for vertex partitioning of graphs. 263-269
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• Shin-ichi Nakayama, Katsuko Sugai, Yuriko Hotate, Masayuki Yoshida:
  Simple and fast search system for closely related proteins. 269-271
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• Marianne C. Brogan, Lorrin Garson:
  Requirements for and challenges associated with submission of machine-readable manuscripts. 271-277
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• I. P. Bangov:
  Computer-assisted structure generation from a gross formula. 3. Alleviation of the combinatorial problem. 277-289
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• Jacques-Emile Dubois, G. Mathieu, P. Peguet, Annick Panaye, Jean-Pierre Doucet:
  Simulation of infrared spectra: an infrared spectral simulation program (SIRS) which uses DARC topological substructures. 290-302
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• M. Leonor Contreras, Carlos Allendes, L. Tomas Alvarez, Roberto Rozas:
  Computational perception and recognition of digitized molecular structures. 302-307
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• N. Ghoshal:
  Yet another linear notation scheme for organic compounds. 1. 308-311
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• N. W. Murrall, E. Keith Davies:
  Conformational freedom in 3-D databases. 1. Techniques. 312-316
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• Andrew R. Leach, Daniel P. Dolata, Keith Prout:
  Automated conformational analysis and structure generation: algorithms for molecular perception. 316-324
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• J. L. Wisniewski:
  AUTONOM: system for computer translation of structural diagrams into IUPAC-compatible names. 1. General design. 324-332
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• Michel Petitjean, Jacques-Emile Dubois:
  Topological statistics on a large structural file. 332-343
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Volume 30, Number 4, November 1990

• Michael F. Lynch, Peter Willett:
  George Vladutz, 1928-1990. 349
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• Bonnie Lawlor:
  George Vladutz - Obituary. 350
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• Martin G. Hicks:
  Reactions in the Beilstein information system: nonaporic organic synthesis. 352-359
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• Engelbert Zass:
  A user's view of chemical reaction information sources. 360-372
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• Timothy Clark:
  Can we predict reactivity using MO calculations? 373-376
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• Rainer Herges:
  Reaction planning: prediction of new organic reactions. 377-383
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• Andreas Barth:
  Status and future developments of reaction databases and online retrieval systems. 384-393
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• James E. Blake, Robert C. Dana:
  CASREACT: more than a million reactions. 394-399
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• Axel Parlow, Christian Weiske, Johann Gasteiger:
  ChemInform - an integrated information system on chemical reactions. 400-402
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• James B. Hendrickson, Todd M. Miller:
  Reaction indexing for reaction databases. 403-408
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• V. Palm:
  Computer-managed automatic data retrieval and prognosis system for rate and equilibrium constants of organic reactions. 409-412
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• Stephen Hanessian, Jonathan Franco, Gilbert Gagnon, Dominic Laramee, Benoit Larouche:
  Computer-assisted analysis and perception of stereochemical features in organic molecules using the CHIRON program. 413-425
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• Alexander J. Lawson, Hartmut Kallies:
  Multistep reactions: the RABBIT approach. 426-430
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• John E. Mills, Barbara Baughman:
  REACCS in the chemical development environment. 3. Graphically nonequivalent representations of molecules and reactions. 431-435
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• M. Takahashi, I. Dogane, M. Yoshida, H. Yamachika, T. Takabatake, Malcolm Bersohn:
  The performance of a noninteractive synthesis program. 436-441
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• Yi Zou, Mark A. Johnson, Chun Che Tsai:
  Modeling aromatic nitration reactions using graph-theoretic transforms. 442-450
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• Fulvia Orsini, Guido Sello:
  Geometric requirements for reactivity: the simulation of access to reaction centers and the influence of atomic deformation on it. 451-457
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• Ellen R. Laird, William L. Jorgensen:
  Computer assisted analysis of reactions involving organic free radicals and diradicals. 458-466
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• Johann Gasteiger, Mario Marsili, M. G. Hutchings, Heinz Saller, P. Loew, P. Roese, K. Rafeiner:
  Models for the representation of knowledge about chemical reactions. 467-476
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• David W. Elrod, Gerald M. Maggiora, Robert G. Trenary:
  Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions. 477-484
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• Ivar Ugi, Bernhard Gruber, Natalie Stein, Anton Demharter:
  Set-valued maps as a mathematical basis of computer assistance in stereochemistry. 485-489
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• A. Weise:
  Synthesis simulation by synthon substitution. 490-491
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• Herbert L. Gelernter, J. Royce Rose, Chyouhwa Chen:
  Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning. 492-504
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• Edward S. Blurock:
  Computer-aided synthesis design at RISC-Linz: automatic extraction and use of reaction classes. 505-510
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• Guenter Grethe, Thomas E. Moock:
  Similarity searching in REACCS. A new tool for the synthetic chemist. 511-520
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