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

Front Matter....Pages I-XII
Chemical Substructure Search on CD-ROM....Pages 1-9
Documentation of Special Bond Types and Evaluation of Factual Data from “B-Base”....Pages 11-17
AUTONOM: Automatic Generation of IUPAC-Names from Structural Input....Pages 19-29
Keys to the Beilstein Database....Pages 31-41
The Integration of the Cambridge Crystallographic Data Files into the Relational Information Network of the German Cancer Research Center....Pages 43-50
The Gmelin Information System the Connection between Handbook and Database....Pages 51-56
The WODCA System....Pages 57-65
Computer — Assisted Analysis of Qualitative Structure/Activity Relations of Organic Molecules....Pages 67-73
Prediction of the Threshold Soot Index for Hydrocarbon Fuels with Randic’s Topological Indices....Pages 75-84
A Graph Theoretical Method to Estimate Substance Data....Pages 85-96
PIMO, a program visualizing HMO-results by producing transferable graphics output....Pages 97-99
The Calculation of Electrolyte Solution Properties with the Help of the ELDAR Data and Method Bank Exemplified by Electrolyte Conductance....Pages 101-113
Triangulation of Molecular Surfaces....Pages 115-121
MOBY: Molecular Modeling on the PC....Pages 123-125
ROCOCO: Reference Online Library for the Computer Aided Construction of Molecular Geometries Computer Aided Construction of Realistic Molecular Models Using a Knowledge Base (I)....Pages 127-139
MMGEO A Versatile Tool for MMX Users....Pages 141-145
JCAMP — DX, A Standard?....Pages 147-156
Automatic Interpretation of 2D-NMR-Spectra [1]....Pages 157-163
CDDS — A Personal Computer Based System for Automated Interpretation of GC/MS-Analyses....Pages 165-174
EDAS — MS Exploratory Data Analysis of Mass Spectra....Pages 175-185
Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound....Pages 187-195
Factor analysis of spectral data from chemical reactions....Pages 197-205
Normalization of in Situ-Spectra in Thin Layer Chromatography....Pages 207-219
Algorithms for Use in Purity Control of Drugs Using UV-Spectroscopy....Pages 221-231
DSYM-PC a Novel Program to Simulate HR-NMR Spectra for Spins I=1/2 on IBM-Compatible Computers of PC/XT/AT Type....Pages 233-235
IGOR2: A Program System for Generating Chemical Reactions and Structures....Pages 237-241
Reaction Databases in a University Chemistry Department — Online or in-House?....Pages 243-253
Towards Synthesis Planning Aids Through Databank Analysis....Pages 255-263
Implementation of Synthesis Strategies in PROLOG....Pages 265-273
EROS 6.0, a Knowledge Based System for Reaction Prediction — Application to the Regioselectivity of the Diels-Alder Reaction....Pages 275-288
CARSA (Computer-Assisted Research in Synthesis and Application)....Pages 289-296
Modelling of Polymer Gel Formation and Gel Reactions with Monte Carlo Methods for 3-dimensional Networks....Pages 297-309
Molecular Dynamic Simulation of the Interface Aqueous Ionic Solution / Lipid Membrane....Pages 311-320
Electroanalytical simulations. 10. The simulation of fast second order reactions in electrochemical systems....Pages 321-330
The Rashevsky-Turing System: Two Coupled Oscillators as a Generic Reaction-Diffusion Model....Pages 331-343
Photoreactions in Solids Experiment and Simulation....Pages 345-352
The Role of Machine Learning in Knowledge Acquisition....Pages 353-362
Neural Networks....Pages 363-376
Application of Fuzzy Neural Network to Spectrum Identification....Pages 377-384
Tools for Automatic Program Generation....Pages 385-395
Automatic Translation from Fortran to “C”....Pages 397-403
LABORG Laboratory optimisation by the elimination of weaknesses and the implementation of LIMS....Pages 405-411
C - LIT....Pages 413-415
Possibilities and Limitations of Combined Database Enquiries Modelled on “Environmental Significance of Aluminum”....Pages 417-419
Back Matter....Pages 421-422