SMACK Substructure Query Conversion Tools

Previous: Front Matter Up: SMACK Substructure Query Conversion Next: 1. Introduction

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Contents

• 1. Introduction
• 2. MDL2SMARTS
  • 2.1 Command Line Interface
• 3. smartsopt
  • 3.1 Command Line Interface
• 4. File Formats
  • 4.1 SMARTS Patterns
    • 4.1.1 Atom Primitives
    • 4.1.2 Bond Primitives
    • 4.1.3 Logical Operators
  • 4.2 MDL Query Files
    • 4.2.1 The Header Block
    • 4.2.2 The Count Block
    • 4.2.3 The Atom Block
    • 4.2.4 The Bond Block
• 5. Optimizations
  • 5.1 Boolean Optimizations
  • 5.2 Frequency-based Optimizations
• 6. Bibliography

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				SMACK Substructure Query Conversion Tools

Previous: Front Matter Up: SMACK Substructure Query Conversion Next: 1. Introduction

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Documentation released on 16 February 2006.