Quacpac Toolkit 2.2.5.1

• Theory
  • Introduction to Quacpac TK
  • tautomers
    • Visualization
    • Reasonable Tautomer Ensemble
    • Canonicalization
    • Complete Enumeration
  • pkatyper - Ligand pKa
    • Introduction
    • Theory
  • molcharge - Partial Charges
    • Introduction
    • Theory
  • Wiberg bond orders
    • Theory
• Examples
  • Quacpac TK Examples
    • Assigning Charges
    • Setting a Neutral Ionization State
    • Enumerating Tautomers
    • Setting a Reasonable Charge State
    • Obtaining Wiberg bond orders
    • Applying Charges to OEDesignUnit
    • Enumerate ionization states at neutral pH using OEMultistatepKaModel and OEMultistatepKaModelOptions
• API
  • OEProton Classes
    • OEAM1BCCCharges
    • OEAM1BCCELF10Charges
    • OEAM1Charges
    • OEAmberFF94Charges
    • OEChargeEngineBase
    • OEChargeEngineNoOp
    • OEClearCharges
    • OECombineChargeEngines
    • OEDesignUnitCharges
    • OEELF
    • OEELFCharges
    • OEELFOptions
    • OEFormalChargeOptions
    • OEFormalToPartialCharges
    • OEGasteigerCharges
    • OEInitialCharges
    • OEMMFF94Charges
    • OESpreadMetalCharges
    • OETautomerOptions
    • OETautomerMolFunction
    • OETyperMolFunction
  • OEProton Constants
    • OECharges
    • OEChargingRequirement
    • OEHybridizationLevel
    • OERacemicType
  • OEProton Functions
    • OEAssignCharges
    • OEAssignPartialCharges
    • OEEnumerateFormalCharges
    • OEEnumerateTautomers
    • OEGetChargeTypeName
    • OEGetReasonableProtomer
    • OEGetReasonableProtomers
    • OEGetReasonableTautomers
    • OEGetUniqueProtomer
    • OEHypervalentNormalization
    • OEQuacPacGetArch
    • OEQuacPacGetLicensee
    • OEQuacPacGetPlatform
    • OEQuacPacGetRelease
    • OEQuacPacGetSite
    • OEQuacPacGetVersion
    • OEQuacPacIsLicensed
    • OERemoveFormalCharge
    • OESetNeutralpHModel
    • OETautomersLargestZoneSize
  • OEMolAM1 Classes
    • OEAM1
    • OEAM1Options
    • OEAM1Results
    • OEOptimizedAM1
  • OEMolAM1 Constants
    • OEMethodType
  • OEMolAM1 Constants
    • OEBCCType
  • OEAM1BCC Functions
    • OEBCCPartialCharges
    • OESymmetrizePartialCharges
• Preliminary API
  • Preliminary OEProton Class
    • OEChargeParameter
    • OEMultistatepKaModel
    • OEMultistatepKaModelOptions
  • Preliminary OEProton Constants
    • OEAdjTypeAtNeutralpH
    • OEMultistatepKaModelpH
    • OEpKaRange
  • Preliminary OEProton Functions
    • OEGetAtomAdjTypeAtNeutralpHName
    • OEGetAtomAdjTypeAtNeutralpHType
    • OEGetAtompKaRangeName
    • OEGetAtompKaRangeType
    • OEGetMultistatepKaModelpHName
    • OEGetMultistatepKaModelpHType
• Release History
  • Quacpac TK 2.2.5
    • Minor bug fixes
  • Quacpac TK 2.2.4
  • Quacpac TK 2.2.3
  • Quacpac TK 2.2.2
  • Quacpac TK 2.2.1
  • Quacpac TK 2.2.0
    • New features
  • Quacpac TK 2.1.4
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Python-specific changes
    • Java-specific changes
    • C#-specific changes
    • Documentation changes
  • Quacpac TK 2.1.3
    • New features
  • Quacpac TK 2.1.2
  • Quacpac TK 2.1.1.2
  • Quacpac TK 2.1.1
    • New features
  • Quacpac TK 2.1.0
    • New features
    • Minor bug fixes
  • Quacpac TK 2.0.2
    • New features (Preliminary)
    • New features
  • Quacpac TK 2.0.1
    • Minor bug fixes
  • Quacpac TK 2.0.0
    • New features
    • Major bug fixes
    • Minor bug fixes
    • Documentation changes
  • Quacpac TK 1.9.3
    • New features
    • Documentation changes
  • Quacpac TK 1.9.2
    • Minor bug fixes
    • Documentation changes
  • Quacpac TK 1.9.1
    • Documentation changes
  • Quacpac TK 1.9.0
    • New features
    • Minor bug fixes
    • Documentation changes
  • Quacpac TK 1.8.6
  • Quacpac TK 1.8.5
  • Quacpac TK 1.8.4
    • New features
    • Major bug fixes
    • Deprecated functionality
  • Quacpac TK 1.8.3
    • New features
    • Major bug fixes
  • Quacpac TK 1.8.2
    • Minor bug fixes
  • Quacpac TK 1.8.1
    • New features
    • Minor bug fixes
    • Documentation fixes
  • Quacpac TK 1.8.0
    • New features
    • Minor bug fixes
    • Known bugs
    • Documentation fixes
  • Quacpac TK 1.7.2
    • New features
    • Minor bug fixes
    • Documentation fixes
  • Quacpac TK 1.7.1
    • New features
    • Minor bug fixes
    • Documentation fixes
  • Quacpac TK 1.7.0
    • New features
  • Quacpac TK 1.6.4
    • New features
    • Minor bug fixes
  • Quacpac TK 1.6.2
    • Major bug fixes
    • Minor bug fixes
  • Quacpac TK 1.6.1
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Quacpac TK 1.6.0
    • New features
    • Bug fixes
  • Quacpac TK 1.5.2
    • New features
    • Minor bug fixes
  • Quacpac TK 1.5.1
    • Bug Fixes
  • Quacpac TK 1.5.0
    • New Features
  • Quacpac TK 1.4.1
    • Bug Fixes
  • Quacpac TK 1.4.0
    • New features
  • Quacpac TK 1.3.1
    • New features
    • Bug fixes
  • Quacpac TK 1.3.0
    • New features
    • Bug fixes
  • Quacpac TK 1.1.0