Introduction Relational Database Fundamentals Introduction Tables, Rows, and Columns External and Internal Representations of Data Advantages over Spreadsheets Relationships among Tables Entity Relationship Diagrams Uniqueness Sequences Keys Constraints Indexes Joining Tables Normal Forms Structured Query Language (SQL) Introduction Databases, Schemas, Tables, Rows and Columns Create Insert Select Update and Delete SQL Functions Domains, Triggers, and Views Unions, Intersections, and Differences Relational Database Management Systems (RDBMS) Introduction Standard SQL A Sampling of Differences Server and Client Compatibility Client and Web Applications Introduction Command Line Programs Web-Based Applications Client Applications SQL Interfaces in Various Languages Data Storage, Searching, and Manipulation Introduction General Schema Design Decisions Sample Schema for Tracking Chemical Samples Schemas for PubChem Data Data Constraints and Data Integrity Developing Complex SQL Sub-Select Statements Views Computer Representations of Molecular Structures Introduction SMILES Representation of Molecular Structure Extensions to SQL for Chemical Structures SMARTS Representation of Molecular Searches SMILES and SMARTS Quirks SMILES and Inorganic Structures Other SMILES Extensions Input and Output of Molecular Structures Useful SQL Extensions SMILES as a SQL Data Type Summary Molecular Fragments and Fingerprints Introduction Fragments Fingerprints Similarity Measures Computing Fragment-Based Properties Reactions and Transformations Introduction Reaction SMILES Transformations Canonical Reaction SMILES PostgreSQL Extensions Introduction Composite Data Types Composite Data Type for Experimental Values Array Data Types for Two- and Three-Dimensional Coordinates Functions in Other Languages Object RDBMS Three-Dimensional Molecular Structure Tables Introduction Using Tables Instead of Files Molfile and Other Common File Formats Processing SDF Files Using Tables Instead of Files in Client Programs File Import, Export, and Conversions Functions Using Three-Dimensional Atomic Coordinates Conformations Other Representations of Three-Dimensional Molecular Structure More on Client and Web Interfaces to RDBMS Introduction Store All Possible Data in the RDBMS Advanced SQL Techniques R Programs Applications Introduction Compound Registration Experimental Chemical and Biological Data Integration Data from External Sources Utilities Appendix Introduction Symbols and Bonds from SMILES Normalizing Data SQL Functions Tables Used in Functions Core Function Implementation for PostgreSQL C Language PostgreSQL Functions Database Utilities Dbutils Loading Files into Simple Tables Index References appear at the end of each chapter. ons Domains, Triggers, and Views Unions, Intersections, and Differences Relational Database Management Systems (RDBMS) Introduction Standard SQL A Sampling of Differences Server and Client Compatibility Client and Web Applications Introduction Command Line Programs Web-Based Applications Client Applications SQL Interfaces in Various Languages Data Storage, Searching, and Manipulation Introduction General Schema Design Decisions Sample Schema for Tracking Chemical Samples Schemas for PubChem Data Data Constraints and Data Integrity Developing Complex SQL Sub-Select Statements Views Computer Representations of Molecular Structures Introduction SMILES Representation of Molecular Structure Extensions to SQL for Chemical Structures SMARTS Representation of Molecular Searches SMILES and SMARTS Quirks SMILES and Inorganic Structures Other SMILES Extensions Input and Output of Molecular Structures Useful SQL Extensions SMILES as a SQL Data Type Summary Molecular Fragments and Fingerprints Introduction Fragments Fingerprints Similarity Measures Computing Fragment-Based Properties Reactions and Transformations Introduction Reaction SMILES Transformations Canonical Reaction SMILES PostgreSQL Extensions Introduction Composite Data Types Composite Data Type for Experimental Values Array Data Types for Two- and Three-Dimensional Coordinates Functions in Other Languages Object RDBMS Three-Dimensional Molecular Structure Tables Introduction Using Tables Instead of Files Molfile and Other Common File Formats Processing SDF Files Using Tables Instead of Files in Client Programs File Import, Export, and Conversions Functions Using Three-Dimensional Atomic Coordinates Conformations Other Representations of Three-Dimensional Molecular Structure More on Client and Web Interfaces to RDBMS Introduction Store All Possible Data in the RDBMS Advanced SQL Techniques R Programs Applications Introduction Compound Registration Experimental Chemical and Biological Data Integration Data from External Sources Utilities Appendix Introduction Symbols and Bonds from SMILES Normalizing Data SQL Functions Tables Used in Functions Core Function Implementation for PostgreSQL C Language PostgreSQL Functions Database Utilities Dbutils Loading Files into Simple Tables Index References appear at the end of each chapter. grity Developing Complex SQL Sub-Select Statements Views Computer Representations of Molecular Structures Introduction SMILES Representation of Molecular Structure Extensions to SQL for Chemical Structures SMARTS Representation of Molecular Searches SMILES and SMARTS Quirks SMILES and Inorganic Structures Other SMILES Extensions Input and Output of Molecular Structures Useful SQL Extensions SMILES as a SQL Data Type Summary Molecular Fragments and Fingerprints Introduction Fragments Fingerprints Similarity Measures Computing Fragment-Based Properties Reactions and Transformations Introduction Reaction SMILES Transformations Canonical Reaction SMILES PostgreSQL Extensions Introduction Composite Data Types Composite Data Type for Experimental Values Array Data Types for Two- and Three-Dimensional Coordinates Functions in Other Languages Object RDBMS Three-Dimensional Molecular Structure Tables Introduction Using Tables Instead of Files Molfile and Other Common File Formats Processing SDF Files Using Tables Instead of Files in Client Programs File Import, Export, and Conversions Functions Using Three-Dimensional Atomic Coordinates Conformations Other Representations of Three-Dimensional Molecular Structure More on Client and Web Interfaces to RDBMS Introduction Store All Possible Data in the RDBMS Advanced SQL Techniques R Programs Applications Introduction Compound Registration Experimental Chemical and Biological Data Integration Data from External Sources Utilities Appendix Introduction Symbols and Bonds from SMILES Normalizing Data SQL Functions Tables Used in Functions Core Function Implementation for PostgreSQL C Language PostgreSQL Functions Database Utilities Dbutils Loading Files into Simple Tables Index References appear at the end of each chapter. ased Properties Reactions and Transformations Introduction Reaction SMILES Transformations Canonical Reaction SMILES PostgreSQL Extensions Introduction Composite Data Types Composite Data Type for Experimental Values Array Data Types for Two- and Three-Dimensional Coordinates Functions in Other Languages Object RDBMS Three-Dimensional Molecular Structure Tables Introduction Using Tables Instead of Files Molfile and Other Common File Formats Processing SDF Files Using Tables Instead of Files in Client Programs File Import, Export, and Conversions Functions Using Three-Dimensional Atomic Coordinates Conformations Other Representations of Three-Dimensional Molecular Structure More on Client and Web Interfaces to RDBMS Introduction Store All Possible Data in the RDBMS Advanced SQL Techniques R Programs Applications Introduction Compound Registration Experimental Chemical and Biological Data Integration Data from External Sources Utilities Appendix Introduction Symbols and Bonds from SMILES Normalizing Data SQL Functions Tables Used in Functio.