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Computer Representation of the Stereochemistry of Organic Molecules

With application to the problem of discovery of organic synthesis by computer

  • Book
  • © 1976

Overview

Authors:
  1. Henry W. Davis
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Part of the book series: Interdisciplinary Systems Research (ISR)

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Table of contents (6 chapters)

  1. Front Matter

    Pages N2-xii
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  2. Introduction

    • Henry W. Davis
    Pages 1-21

  3. Constitutional Equivalence

    • Henry W. Davis
    Pages 22-25

  4. Identifying and Numbering the CE Classes: Algorithm 1

    • Henry W. Davis
    Pages 26-42

  5. The Canonical TSD: Algorithm 2

    • Henry W. Davis
    Pages 43-55

  6. Stereochemical Equivalence and the Canonical Parity Vector

    • Henry W. Davis
    Pages 56-99

  7. Identifying and Numbering the SE Classes

    • Henry W. Davis
    Pages 100-117

  8. Back Matter

    Pages 118-133
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Keywords

About this book

The role of the computer in the practice of organic chemistry has been firmly established over the past decade. Its uses as a large scale information storage and retrieval device in chemistry have been too numerous to mention. More recently, the applicability of computers to the problem of discovering valid and reasonable synthesis routes for organic molecules has been demonstrated. This has been both as an adjunct to the 1 chemist in the on-line interactive mode ,2,3 and also as a wholly computer-directed system seeking to simulate the intelligent prob- 4 lem-solving activity of the human organic synthetic chemist. ,5 In all of these computer applications to organic chemistry, it has been necessary to devise some computer-compatible repres- tation of an organic molecule that is both canonical and c- venient for table look-ups. This is in order that entities that have been constructed at different times under different circumstances can be identified and classified, with identical molecules being recognized as such even if their connection matrices list the elements of the molecule in different orders. E. J. Corey and W. T. Wipke, Science, 166, 178 (1969). 2 E. J. Corey, W. T. Wipke, R. D. Cramer III and W. J. Howe, J. Americ. Chern. Soc. , 94, 421 (1972) and 431 (1972). 3 E. J. Corey, R. D. Cramer III and W. J. Howe, ~. Americ. Chern. Soc. , 94, 440 (1972). 4 H. L. Gelernter, N. S. Sridharan and A. J.

Bibliographic Information

  • Book Title: Computer Representation of the Stereochemistry of Organic Molecules

  • Book Subtitle: With application to the problem of discovery of organic synthesis by computer

  • Authors: Henry W. Davis

  • Series Title: Interdisciplinary Systems Research

  • DOI: https://doi.org/10.1007/978-3-0348-5788-8

  • Publisher: Birkhäuser Basel

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Basel AG 1976

  • Softcover ISBN: 978-3-7643-0847-6Published: 01 January 1976

  • eBook ISBN: 978-3-0348-5788-8Published: 11 November 2013

  • Edition Number: 1

  • Number of Pages: XII, 132

  • Topics: Science, Humanities and Social Sciences, multidisciplinary

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