| Document Type
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BL
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| Record Number
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1041742
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| Doc. No
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b796112
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| Title & Author
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Advances in molecular similarity.\ editors, Ramon Carbó-Dorca, Paul G. Mezey.
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| Publication Statement
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Stamford ;London :: JAI Press,, 1998.
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| Series Statement
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Advances in Molecular Similarity ;; v. 2
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| Page. NO
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1 online resource (1 volume).
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| ISBN
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0080552269
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: 9780080552262
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9780762302581
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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Cover; CONTENTS; LIST OF CONTRIBUTORS; PREFACE; CHAPTER 1. QUANTUM SIMILARITY; CHAPTER 2. FUZZY SETS AND BOOLEAN TAGGED SETS; VECTOR SEMISPACES AND CONVEX SETS; QUANTUM SIMILARITY MEASURES AND ASA DENSITY FUNCTIONS; DIAGONAL VECTOR SPACES AND QUANTUM CHEMISTRY; CHAPTER 3. PATTERN RECOGNITION TECHNIQUES IN MOLECULAR SIMILARITY; CHAPTER 4. TOPOLOGY AND THE QUANTUM CHEMICAL SHAPE CONCEPT; CHAPTER 5. STRUCTURAL SIMILARITY ANALYSIS BASED ON TOPOLOGICAL FRAGMENT SPECTRA; CHAPTER 6. ANALYSIS OF THE TRANSFERABILITY OF SIMILARITY CALCULATIONS FROM SUBSTRUCTURES TO COMPLEX COMPOUNDS.
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Chapter 7. similarity in organic synthesis design: comparing the syntheses of different compoundschapter 8. browsable structure-activity datasets; chapter 9. characterization of the molecular similarity of chemicals using topological invariants; chapter 10. optimizing hybrid density functionals by means of quantum molecular similarity techniques; chapter 11. atomic similarity through a neural network: self-associative periodic table of elements; chapter 12. comparison of quantum similarity measures derived from one-electron, intracule, and extracule densities.
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| Abstract
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This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experim.
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| Subject
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Molecular structure, Periodicals.
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| Subject
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Similarity (Physics), Periodicals.
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| Subject
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Molecular structure.
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| Subject
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SCIENCE-- Chemistry-- Physical Theoretical.
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| Subject
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Similarity (Physics)
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| Dewey Classification
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541.2/2
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| LC Classification
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QD461.A323eb vol. 2
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| Added Entry
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Carbó, Ramón.
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| Added Entry
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University of Girona., Institute of Computational Chemistry.
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Mathematical Chemistry (International Conference, 7th)
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