Software Development in Chemistry 4

1. Front Matter

   Pages I-XII

   PDF

2. Representation of Chemical Structures; Factual Databases

   1. Chemical Substructure Search on CD-ROM

      • Helmut Maier, Dirk Walkowiak

      Pages 1-9

   2. Documentation of Special Bond Types and Evaluation of Factual Data from “B-Base”

      • H. Nöth, E. Striedl

      Pages 11-17

   3. AUTONOM: Automatic Generation of IUPAC-Names from Structural Input

      • J. L. Wisniewski, L. Goebels, A. Lawson

      Pages 19-29

   4. Keys to the Beilstein Database

      • László Domokos

      Pages 31-41

   5. The Integration of the Cambridge Crystallographic Data Files into the Relational Information Network of the German Cancer Research Center

      • Elke Lang, Thomas Förster, Claus-Wilhelm von der Lieth

      Pages 43-50

   6. The Gmelin Information System the Connection between Handbook and Database

      • A. Nebel, G. Olbrich, R. Deplanque

      Pages 51-56

   7. The WODCA System

      • J. Gasteiger, W. D. Ihlenfeldt

      Pages 57-65

3. Structure and Properties; Bridging the Gap

   1. Computer — Assisted Analysis of Qualitative Structure/Activity Relations of Organic Molecules

      • K. Bley, I. Ugi

      Pages 67-73

   2. Prediction of the Threshold Soot Index for Hydrocarbon Fuels with Randic’s Topological Indices

      • Degen

      Pages 75-84

   3. A Graph Theoretical Method to Estimate Substance Data

      • R. Brüggemann, B. Münzer

      Pages 85-96

   4. PIMO, a program visualizing HMO-results by producing transferable graphics output

      • Beate Heinrich, Erich Schreiner, Dieter Spielbauer, Markus Wolperdinger, Hans-Ulrich Wagner

      Pages 97-99

   5. The Calculation of Electrolyte Solution Properties with the Help of the ELDAR Data and Method Bank Exemplified by Electrolyte Conductance

      • J. Barthel, H. Popp, G. Schmeer

      Pages 101-113

4. Molecular Modelling

   1. Triangulation of Molecular Surfaces

      • W. Heiden, M. Schlenkrich, C.-D. Zachmann, J. Brickmann

      Pages 115-121

   2. MOBY: Molecular Modeling on the PC

      • Udo Höweler

      Pages 123-125

   3. ROCOCO: Reference Online Library for the Computer Aided Construction of Molecular Geometries Computer Aided Construction of Realistic Molecular Models Using a Knowledge Base (I)

      • Benno Krieg, Peter Keller

      Pages 127-139

   4. MMGEO A Versatile Tool for MMX Users

      • N. Reuter

      Pages 141-145

5. Spectral Data; Acquisition and Interpretation

   1. JCAMP — DX, A Standard?

      • A. N. Davies, H. Hillig, M. Linscheid

      Pages 147-156

   2. Automatic Interpretation of 2D-NMR-Spectra [1]

      • Peter Haas, Wolfgang Robien

      Pages 157-163

   3. CDDS — A Personal Computer Based System for Automated Interpretation of GC/MS-Analyses

      • H. Lohninger

      Pages 165-174

Bringing together scientists from the various disciplines of chemistry who are actively engaged in developing software and using computers to solve their problems was the main objective of the 4th workshop 'Computers in Chemistry' (November 22-24, 1989) held in Hochfilzen, Tyrol. Fields covered include molecular modelling, chemometrics, synthesis planning, computer science.

• Base
• Chemical reaction
• Computer-Aided Manufacturing (CAM)
• Computeranwendung/Chemie
• Datenbank/Chemie
• Diffusion
• FORTRAN
• Molecular Modelling
• Monte Carlo Method
• Simulation
• Software-Entwicklung/Chemie
• calculus
• database
• machine learning
• optimization

• Institute of Organic Chemistry, Technical University of Munich, Garching, Germany

  Johann Gasteiger

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