quacpactk Toolkit

• Front Matter

Quacpac Theory

• Introduction to QUACPAC

• Tautomers - Enumeration and Canonicalization

• Pkatyper - Ligand pKa
  • Introduction
  • Theory

• Molcharge - Partial Charges
  • Introduction
  • Theory
    • Marsili-Gasteiger Partial Charges
    • MMFF94 Partial Charges
    • AM1 Charges
    • AM1BCC Charges

Toolkit

• Quacpac Library
  • Quacpac Examples

API

• OEProton Classes
  • OETautomerMolFunction
    • Constructors
    • operator()
    • CreateCopy
    • GetCount
    • GetMolecule
    • Reset
  • OETyperMolFunction
    • Constructors
    • operator()
    • CreateCopy
    • Reset

• OEProton Constants
  • OECharges

• OEProton Functions
  • OEAssignPartialCharges
  • OEEnumerateFormalCharges
  • OEEnumerateTautomers
  • OEQuacPacGetArch
  • OEQuacPacGetLicensee
  • OEQuacPacGetPlatform
  • OEQuacPacGetRelease
  • OEQuacPacGetSite
  • OEQuacPacGetVersion
  • OEQuacPacIsLicensed
  • OESetNeutralpHModel

Bibliography

• Bibliography

Release Notes

• QuacPacTK 1.4.1
• QuacPacTK 1.4.0
• QuacPacTK 1.3.1
• QuacPacTK 1.3.0
• QuacPacTK 1.1.0

Indices and tables

• Index
• Search Page