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ORCIDJournal 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 - George G. Hall:
Eigenvalue distributions for the graphs of alternant hydrocarbons. 11-13 - Seymour B. Elk:
Graph theoretical algorithm to canonically name the isomers of the regular polyhedranes. 14-22 - Alexandru T. Balaban:
Using real numbers as vertex invariants for third-generation topological indexes. 23-28 - Zlatko Mihalic
, Sonja Nikolic, Nenad Trinajstic:
Comparative study of molecular descriptors derived from the distance matrix. 28-37 - Manuel Garbalena, William C. Herndon:
Optimum graph-theoretical models for enthalpic properties of alkanes. 37-42 - R. B. King:
Applications of graph theory and topology for the study of aromaticity in inorganic compounds. 42-47 - K. Balasubramanian:
Combinatorics of cluster enumeration. 47-54 - Thomas G. Schmalz, Douglas J. Klein, B. L. Sandleback:
Chemical graph-theoretical cluster expansion and diamagnetic susceptibility. 54-57 - Milan Randic:
Representation of molecular graphs by basic graphs. 57-69 - Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
Topological organic chemistry. 4. Graph theory, matrix permanents, and topological indices of alkanes. 69-72 - Bjørg N. Cyvin, Jon Brunvoll, Sven J. Cyvin:
Notes on fully benzenoid hydrocarbons and their constant-isomer series. 72-78 - 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 - Berthold J. Maier:
Wiener and Randic topological indexes for graphs. 87-90 - Henrik Eriksson:
Domain-oriented knowledge-acquisition tool for protein purification planning. 90-95 - J. R. Lee, Thomas L. Isenhour, John C. Marshall:
The blackboard: a strategy for laboratory robotics. 96-100 - Osman F. Güner, Douglas R. Henry, Robert S. Pearlman:
Use of flexible queries for searching conformationally flexible molecules in databases of three-dimensional structures. 101-109 - David T. Stanton, Peter C. Jurs:
Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds. 109-115 - Huixiao Hong, Xin Xinquan:
ESSESA: An expert system for structure elucidation from spectra. 3. LNSCS for chemical knowledge representation. 116-120 - Carl-Dieter Zachmann, Jürgen Brickmann:
Hausdorff dimension as a quantification of local roughness of protein surfaces. 120-122
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 - 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 - Henrik Eriksson, Per Larses:
ALF-A: a knowledge acquisition tool for troubleshooting of laboratory equipment. 139-144 - J. E. Nellessen, John S. Fletcher:
UTAB: a computer database on residues of xenobiotic organic chemicals and heavy metals in plants. 144-148 - J. R. Lee, Thomas L. Isenhour, John C. Marshall:
An expert system for analytical data management. 148-153 - John Figueras:
Automorphism and equivalence classes. 153-157 - Louis Hodes:
Limits of classification. 2. Comment on Lawson and Jurs. 157-166 - 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 - Ki Hwan Kim:
JMP, Version 2. Software for Statistical Visualization on the Apple Macintosh. 174-175 - Vicki Fontneau, Marc Zimmer:
Pro-Search: Easy Online Information Retrieval for DIALOG. 176-178 - Douglas A. Smith, James P. Adams:
Un-Plot-It Automated Digitizing System. 178-179 - David Bawden:
Classification of chemical reactions: potential, possibilities and continuing relevance. 182
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 - Andrew C. Good, Edward E. Hodgkin, W. Graham Richards:
Utilization of Gaussian functions for the rapid evaluation of molecular similarity. 188-191 - 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 - Barbara Charton:
Chemists' use of libraries. 199-203 - Jerry Ray Dias:
Deciphering the information content of chemical formulas: chemical and structural characteristics and enumeration of indacenes. 203-209 - James B. Hendrickson, Camden A. Parks:
A program for the FORWARD generation of synthetic routes. 209-215 - Scott Davidson:
Algorithm for selecting the parent structural unit of a ring-chain assembly. 215-221 - Wolfgang Linert:
Thermodynamic implications of substituent and solvent effects on reactivity. 221-226 - Arthur A. Eggert, Anthony T. Jacob, Catherine H. Middlecamp:
Converting chemical formulas to names: an expert strategy. 227-233 - 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 - 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 - 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 - 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
Volume 32, Number 4, July 1992
- Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz:
Prediction of mass spectra from structural information. 264-271 - Peter C. Jurs, Jon W. Ball, Lawrence S. Anker, Todd L. Friedman:
Carbon-13 nuclear magnetic resonance spectrum simulation. 272-278 - Gary W. Small:
Database retrieval techniques for carbon-13 nuclear magnetic resonance spectrum simulation. 279-285 - Marc Cadisch, Margit Farkas, Jean Thomas Clerc, Ernö Pretsch:
SpecTool: a hypermedia toolkit for structure elucidation. 286-290 - 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 - Krishnan Balasubramanian:
Combinatorics of NMR and ESR spectral simulations. 296-298 - Marjan Tusar, Livija Tusar, Simona Bohanec, Jure Zupan:
Proton and carbon-13 NMR spectra simulation. 299-303 - Douglas J. Klein, Zlatko Mihalic, Dejan Plavsic, Nenad Trinajstic:
Molecular topological index: a relation with the Wiener index. 304-305 - 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 - Dmitry E. Lushnikov, Nikolai S. Zefirov:
Fragmentations and the "feeling of goal" in computer-assisted synthesis. 317-322 - M. Leonor Contreras, Ricardo Valdivia, Roberto Rozas:
Exhaustive generation of organic isomers. 1. Acyclic structures. 323-330 - Michel Petitjean:
Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds. 331-337 - Jean-Loup Faulon:
On using graph-equivalent classes for the structure elucidation of large molecules. 338-348 - 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 - Shinsaku Fujita:
Promolecules with a subsymmetry of D.infin.h. Combinatorial enumeration and stereochemical properties. 354-363 - Harry P. Schultz, Tor P. Schultz:
Topological organic chemistry. 5. Graph theory, matrix hafnians and pfaffians, and topological indexes of alkanes. 364-368 - K. Janardhanam, S. V. J. Lakshman:
BASIC programs for the evaluation of wavenumbers and for solving polynomials. 369-372 - Joe R. McDaniel, Jason R. Balmuth:
Kekule: OCR-optical chemical (structure) recognition. 373-378 - Andrew R. Leach, Andrew Smellie:
A combined model-building and distance-geometry approach to automated conformational analysis and search. 379-385 - Lionello Pogliani:
Matrix formalism of the mnemonic diagram for thermodynamic relationships. 386-387 - Peter C. Jurs:
Mathematica. 388-391 - C. H. Lochmuller:
Edifice. 391 - Kevin Moore:
TableCurve 3.0. 392 - William G. Town:
ISIS/Draw for the Macintosh. 393 - Steven K. Pollack:
Scientific Reference System II. 394 - Michael Whitbeck:
Bretherick's Reactive Chemical Hazards Database. Version 1.00. 395-397 - Alexandru T. Balaban, Dan Ciubotariu, Mihai Medeleanu:
Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors. 399
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 - Fangzhi Gu, Jianji Wang:
The numbers of structural isomers, stereoisomers, and chiral and achiral stereoisomers of fluorochloroalkanes. 407-410 - A. Peter Johnson, Chris Marshall, Philip N. Judson:
Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description. 411-417 - A. Peter Johnson, Chris Marshall:
Starting material oriented retrosynthetic analysis in the LHASA program. 2. Mapping the SM and target structures. 418-425 - A. Peter Johnson, Chris Marshall:
Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity. 426-429 - Donald J. Polton:
A new method of nodal numbering for cyclic and acyclic structures. 430-436 - Lu Xu, Yonghui Xiao, Deqian Li:
An expert system for solvent extraction of rare earths. 437-442 - Delin Qu, Bao Fu, Masaaki Muraki, Toyohiko Hayakawa:
An encoding system for a group contribution method. 443-447 - Delin Qu, Jianmin Su, Masaaki Muraki, Toyohiko Hayakawa:
A decoding system for a group contribution method. 448-452 - 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 - Gobinda G. Chowdhury, Michael F. Lynch:
Automatic interpretation of the texts of chemical patent abstracts. 1. Lexical analysis and categorization. 463-467 - Gobinda G. Chowdhury, Michael F. Lynch:
Automatic interpretation of the texts of chemical patent abstracts. 2. Processing and results. 468-473 - 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 - M. Leonor Contreras, Ricardo Valdivia, Roberto Rozas:
Exhaustive generation of organic isomers. 2. Cyclic structures: new compact molecular code. 483-491 - 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 - 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 - 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 - Karen J. Hamrick, Heinz P. Kollig, Bruce A. Bartell:
Computerized extrapolation of hydrolysis rate data. 511-514 - Thomas R. Hagadone:
Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases. 515-521 - 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 - 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 - Ralph Gautzsch, Peter Zinn:
List operations on chemical graphs. 1. Basic list structures and operations. 541-550 - Ralph Gautzsch, Peter Zinn:
List operations on chemical graphs. 2. Combining basic list operations. 551-555 - 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
Volume 32, Number 6, November 1992
- Stephen R. Heller:
Similarity in organic chemistry: A summary of the Beilstein Institute Conference. 578-579 - Dennis H. Rouvray:
Definition and role of similarity concepts in the chemical and physical sciences. 580-586 - Neil L. Allan, David L. Cooper:
A momentum-space approach to molecular similarity. 587-590 - 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 - Ramon Carbó, Blanca Calabuig:
Quantum similarity measures, molecular cloud description, and structure-properties relationships. 600-606 - Nicholas C. Perry, Vincent J. van Geerestein:
Database searching on the basis of three-dimensional molecular similarity using the SPERM program. 607-616 - 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 - Martin G. Hicks:
Similarity and the Beilstein Information System: Searching for concepts with current facts. 631-638 - Yoshimasa Takahashi, Masayuki Sukekawa, Shin-ichi Sasaki:
Automatic identification of molecular similarity using reduced-graph representation of chemical structure. 639-643 - John M. Barnard, Geoffrey M. Downs:
Clustering of chemical structures on the basis of two-dimensional similarity measures. 644-649 - Paul G. Mezey:
Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations. 650-656 - Philip N. Judson:
Structural similarity searching using descriptors developed for structure-activity relationship studies. 657-663 - 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 - Alexander J. Lawson:
Organic reaction similarity in information processing. 675-679 - Denis M. Bayada, Richard W. Simpson, A. Peter Johnson, Claude Laurenço:
An algorithm for the multiple common subgraph problem. 680-685 - Milan Randic:
Similarity based on extended basis descriptors. 686-692 - Robert Ponec, Martin Strnad:
Similarity ideas in the theory of pericyclic reactivity. 693-699 - Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, J. Royce Rose:
Similarity concepts for the planning of organic reactions and syntheses. 700-712 - Guido Sello:
Reaction prediction: the suggestions of the Beppe program. 713-717 - 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 - U. M. Weigel, Rainer Herges:
Automatic interpretation of infrared spectra: recognition of aromatic substitution patterns using neural networks. 723-731 - Gerald M. Maggiora, David W. Elrod, Robert G. Trenary:
Computational neural networks as model-free mapping devices. 732-741 - 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 - Eric Fontain:
Application of genetic algorithms in the field of constitutional similarity. 748-752 - William B. Gleason, William H. Ojala:
ALCHEMY III, Three-Dimensional Molecular Modeling Software. 753-754 - Brian Warling:
EndNote Plus: Enhanced Reference Database and Bibliography Maker. 755-756 - Brian J. Teppen:
HyperChem, release 2: molecular modeling for the personal computer. 757-759
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