Foreword xxi List of Contributors xxv 1 Introduction 1 2 Principles of Molecular Representations 9 3 Computer Processing of Chemical Structure Information 43 4 Representation of Chemical Reactions 121 5 The Data 155 6 Databases and Data Sources in Chemistry 185 7 Searching Chemical Structures 231 8 Computational Chemistry 267 9 Modeling and Prediction of Properties (QSPR/QSAR) 345 10 Calculation of Structure Descriptors 349 11 Data Analysis and Data Handling (QSPR/QSAR) 397 12 QSAR/QSPR Revisited 465 13 Bioinformatics 497 14 Future Directions 525 Answers Section 531 Index 555
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