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ORCIDJournal of Chemical Information and Computer Sciences, Volume 30
Volume 30, Number 1, February 1990
- Alan Gelberg:
William Joseph Wiswesser. 1 - Roger Attias, Jacques-Emile Dubois:
Substructure systems: concepts and classifications. 2-7 - Roberto Rozas, Hugo Fernandez:
Automatic processing of graphics for image databases in science. 7-12 - 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 - Ad H. M. Thiers, Jan H. Noordik, J. Boerhout:
Use of vector processing to search the Cambridge Structural Database. 19-22 - 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 - 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 - Dusanka Janezic, Matej Penca, B. B. Lide, David R. Lide:
Graphical handling of wide-ranging data: graphing of photon cross-section data. 30-32 - Richard L. M. Synge:
25 Years of Science Citation Index - some experiences. 33-35 - Richard G. Lawson, Peter C. Jurs:
New index for clustering tendency and its application to chemical problems. 36-41 - Nathan M. Lacoff, James E. Franke, Joseph T. Warden:
Time-resolved EPR spectroscopy in a Unix environment. 42-48 - Melvin L. Spann, Miriam L. Perkins:
CHEMLEARN: microcomputer-based training for CHEMLINE, an alternative to formal classroom training. 48-52 - Jerry Ray Dias:
Isomer enumeration and topological characteristics of benzenoid quinones. 53-61 - Jerry Ray Dias:
Benzenoid series having a constant number of isomers. 61-64 - 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 - Seymour B. Elk:
Interpretation of Kuratowski's theorem in graph theory as both a topological abstraction and a chemical reality. 69-72 - Thomas F. Kaltenbach, Gary W. Small:
Determination of structural similarity by quantitative comparisons of Wiswesser Line Notation entries. 73-80 - John M. Barnard:
Draft specification for revised version of the Standard Molecular Data (SMD) Format. 81-96
Volume 30, Number 2, May 1990
- Vladimir Kvasnicka, Jiri Pospichal
:
Canonical indexing and constructive enumeration of molecular graphs. 99-105 - Cheng Qian, William Fisanick, Dale E. Hartzler, Steven W. Chapman:
Enhanced algorithm for finding the smallest set of smallest rings. 105-110 - 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 - 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 - 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 - 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 - Richard G. Lawson, Peter C. Jurs:
Cluster analysis of acrylates to guide sampling for toxicity testing. 137-144 - William Fisanick:
The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts. 145-154 - 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 - Jan V. Knop, Wolfgang R. Mueller, Klaus Szymanski, Nenad Trinajstic:
Use of small computers for large computations: enumeration of polyhex hydrocarbons. 159-160 - Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Nenad Trinajstic:
Molecular topological index. 160-163 - C.-S. Ai, Paul E. Blower Jr., Robert H. Ledwith:
Extraction of chemical reaction information from primary journal text. 163-169 - Guenter Poetzscher, A. J. C. Wilson:
User needs in chemical information. 169-173 - Richard B. Davidson, S. Scott Zimmerman:
CONTOUR, a general contour-plotting program for IBM-compatible microcomputers, and its application to peptides. 174-177 - Arleen N. Somerville:
Perspectives and criteria for chemical information instruction. 177-181 - Arthur A. Eggert, Catherine H. Middlecamp, Elizabeth Kean:
An oxidation number assignment expert for CHEMPROF. 181-187 - 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 - 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
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 - Sven J. Cyvin, Jon Brunvoll, Bjørg N. Cyvin:
Enumeration and classification of coronoid hydrocarbons. 10. Double coronoids. 210-222 - Gordon M. Crippen, Timothy F. Havel:
Global energy minimization by rotational energy embedding. 222-227 - Carus Behnke, Joachim Bargon:
Computer-assisted topological analysis and completion of chemical reactions. 228-237 - David Weininger:
SMILES, 3. DEPICT. Graphical depiction of chemical structures. 237-243 - Sandor Barcza, Lawrence A. Kelly, Christopher D. Lenz:
Computerized retrieval of information on biosynthesis and metabolic pathways. 243-251 - Jerry Ray Dias:
Benzenoid series having a constant number of isomers. 2. Topological characteristics of strictly pericondensed constant-isomer benzenoid series. 251-256 - Zhihong Xu, Qian Dong, Xinjian Yan, Xiaoxia Li, Li Guo:
The knowledge-based organic physical property data system (KB-OPDS). 256-263 - Xiaoyu Liu, Krishnan Balasubramanian, Morton E. Munk:
Computational techniques for vertex partitioning of graphs. 263-269 - Shin-ichi Nakayama, Katsuko Sugai, Yuriko Hotate, Masayuki Yoshida:
Simple and fast search system for closely related proteins. 269-271 - Marianne C. Brogan, Lorrin Garson:
Requirements for and challenges associated with submission of machine-readable manuscripts. 271-277 - I. P. Bangov:
Computer-assisted structure generation from a gross formula. 3. Alleviation of the combinatorial problem. 277-289 - 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 - M. Leonor Contreras, Carlos Allendes, L. Tomas Alvarez, Roberto Rozas:
Computational perception and recognition of digitized molecular structures. 302-307 - Nanda Ghoshal:
Yet another linear notation scheme for organic compounds. 1. 308-311 - N. W. Murrall, E. Keith Davies:
Conformational freedom in 3-D databases. 1. Techniques. 312-316 - Andrew R. Leach, Daniel P. Dolata, Keith Prout:
Automated conformational analysis and structure generation: algorithms for molecular perception. 316-324 - Janusz L. Wisniewski:
AUTONOM: system for computer translation of structural diagrams into IUPAC-compatible names. 1. General design. 324-332 - Michel Petitjean, Jacques-Emile Dubois:
Topological statistics on a large structural file. 332-343
Volume 30, Number 4, November 1990
- Michael F. Lynch, Peter Willett:
George Vladutz, 1928-1990. 349 - Bonnie Lawlor:
George Vladutz - Obituary. 350 - Martin G. Hicks:
Reactions in the Beilstein information system: nonaporic organic synthesis. 352-359 - Engelbert Zass:
A user's view of chemical reaction information sources. 360-372 - Timothy Clark:
Can we predict reactivity using MO calculations? 373-376 - Rainer Herges:
Reaction planning: prediction of new organic reactions. 377-383 - Andreas Barth:
Status and future developments of reaction databases and online retrieval systems. 384-393 - James E. Blake, Robert C. Dana:
CASREACT: more than a million reactions. 394-399 - Axel Parlow, Christian Weiske, Johann Gasteiger:
ChemInform - an integrated information system on chemical reactions. 400-402 - James B. Hendrickson, Todd M. Miller:
Reaction indexing for reaction databases. 403-408 - V. Palm:
Computer-managed automatic data retrieval and prognosis system for rate and equilibrium constants of organic reactions. 409-412 - 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 - Alexander J. Lawson, Hartmut Kallies:
Multistep reactions: the RABBIT approach. 426-430 - John E. Mills, Barbara Baughman:
REACCS in the chemical development environment. 3. Graphically nonequivalent representations of molecules and reactions. 431-435 - M. Takahashi, I. Dogane, M. Yoshida, H. Yamachika, T. Takabatake, Malcolm Bersohn:
The performance of a noninteractive synthesis program. 436-441 - Yi Zou, Mark A. Johnson, Chun Che Tsai:
Modeling aromatic nitration reactions using graph-theoretic transforms. 442-450 - 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 - Ellen R. Laird, William L. Jorgensen:
Computer assisted analysis of reactions involving organic free radicals and diradicals. 458-466 - Johann Gasteiger, Mario Marsili, M. G. Hutchings, Heinz Saller, Peter Loew, P. Roese, K. Rafeiner:
Models for the representation of knowledge about chemical reactions. 467-476 - David W. Elrod, Gerald M. Maggiora, Robert G. Trenary:
Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions. 477-484 - Ivar Ugi, Bernhard Gruber, Natalie Stein, Anton Demharter:
Set-valued maps as a mathematical basis of computer assistance in stereochemistry. 485-489 - A. Weise:
Synthesis simulation by synthon substitution. 490-491 - 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 - Edward S. Blurock:
Computer-aided synthesis design at RISC-Linz: automatic extraction and use of reaction classes. 505-510 - Guenter Grethe, Thomas E. Moock:
Similarity searching in REACCS. A new tool for the synthetic chemist. 511-520
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