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Software Development in Chemistry 4

Proceedings of the 4th Workshop “Computers in Chemistry” Hochfilzen, Tyrol, November 22–24, 1989

  • Conference proceedings
  • © 1990

Overview

Editors:
  1. Johann Gasteiger

    1. Institute of Organic Chemistry, Technical University of Munich, Garching, Germany

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Table of contents (44 papers)

  1. Front Matter

    Pages I-XII
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  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

  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
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Keywords

About this book

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.

Editors and Affiliations

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

    Johann Gasteiger

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