QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization

Previous: Front Matter Up: QuacPac Quality Atomic Charges, Next: 1. Introduction to QuacPac

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Contents

• 1. Introduction to QuacPac
• 2. Tautomers - Enumeration and Canonicalization
  • 2.1 Introduction
  • 2.2 Usage
    • 2.2.1 Command Line Interface
    • 2.2.2 Command Line Options
    • 2.2.3 Example Executions
• 3. Pkatyper - Ligand pKa
  • 3.1 Introduction
  • 3.2 Theory
  • 3.3 Usage
    • 3.3.1 Command Line Interface
    • 3.3.2 Molecular formats
    • 3.3.3 Example executions
• 4. Molcharge - Partial Charges
  • 4.1 Introduction
  • 4.2 Theory
    • 4.2.1 Marsili-Gasteiger Partial Charges
    • 4.2.2 MMFF94 Partial Charges
    • 4.2.3 AM1 Charges
    • 4.2.4 AM1BCC Charges
  • 4.3 Usage
    • 4.3.1 Command Line Interface
    • 4.3.2 Example executions
• 5. QuacPac Library
  • 5.1 Function API
    • 5.1.1 OEEnumerateFormalCharges
    • 5.1.2 OEEnumerateTautomers
    • 5.1.3 OEAssignPartialCharges
  • 5.2 Functor API
    • 5.2.1 OEMolFunctionBase
    • 5.2.2 OETyperMolFunction and OETautomerMolFunction
  • 5.3 OECharges Namespace
  • 5.4 Example Program
• 6. Molecular File Formats
• 7. Release Notes
  • 7.1 QuacPac 1.3.1
    • 7.1.1 Bug fixes
  • 7.2 QuacPac 1.3.0
    • 7.2.1 Bug fixes
    • 7.2.2 New features
  • 7.3 QuacPac 1.1.0
• A. Bibliography

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				QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization

Previous: Front Matter Up: QuacPac Quality Atomic Charges, Next: 1. Introduction to QuacPac

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Documentation released on June 4, 2008.