OEProton Classes

• OEAM1BCCCharges
  • Constructors
  • GetOptimize
  • GetPermissiveBCCs
  • GetSizeLimit
  • GetSymmetrize
  • SetOptimize
  • SetPermissiveBCCs
  • SetSizeLimit
  • SetSymmetrize
• OEAM1BCCELF10Charges
  • Constructors
• OEAM1Charges
  • Constructors
  • GetOptimize
  • GetSizeLimit
  • GetSymmetrize
  • SetOptimize
  • SetSizeLimit
  • SetSymmetrize
• OEAmberFF94Charges
  • Constructors
• OEChargeEngineBase
  • ApplyCharges
  • CheckCharges
  • CreateCopy
  • GetExpectValidMol
  • GetName
  • GetRepairRequestedHint
  • GetRequirements
  • IsValid
  • SetExpectValidMol
  • SetRepairRequestedHint
  • TransferCharge
• OEChargeEngineNoOp
  • Constructors
• OEClearCharges
  • Constructors
• OECombineChargeEngines
  • Constructors
• OEDesignUnitCharges
  • Constructors
  • ApplyCharges
  • CreateCopy
  • IsValid
  • SetCoFactorChargeEngine
  • SetFallbackChargeEngine
  • SetFinalizationChargeEngine
  • SetLigandChargeEngine
  • SetMetalChargeEngine
  • SetNucleicChargeEngine
  • SetOtherChargeEngine
  • SetProteinChargeEngine
  • SetProteinNonStandardChargeEngine
  • SetSolventChargeEngine
  • TransferCharge
  • UseSZMAPWaterModel
• OEELF
  • Constructors
  • Select
• OEELFCharges
  • Constructors
  • GetLimit
  • GetPercentage
  • GetReturnSelectedConfs
  • SetLimit
  • SetPercentage
  • SetReturnSelectedConfs
• OEELFOptions
  • Constructors
  • GetElfLimit
  • GetPercent
  • SetElfLimit
  • SetPercent
• OEFormalChargeOptions
  • Constructors
  • GetMaxCount
  • GetVerbose
  • GetWarts
  • SetMaxCount
  • SetVerbose
  • SetWarts
• OEFormalToPartialCharges
  • Constructors
• OEGasteigerCharges
  • Constructors
• OEInitialCharges
  • Constructors
• OEMMFF94Charges
  • Constructors
• OESpreadMetalCharges
  • Constructors
  • CreateCopy
  • GetChargeAliquot
  • GetMaxNbrDist
  • GetRadiusMargin
  • SetChargeAliquot
  • SetMaxNbrDist
  • SetRadiusMargin
• OETautomerOptions
  • Constructors
  • GetApplyWarts
  • GetCarbonHybridization
  • GetClearCoordinates
  • GetHybridizationLevel
  • GetKekule
  • GetLevel
  • GetMaxSearchTime
  • GetMaxTautomericAtoms
  • GetMaxTautomersGenerated
  • GetMaxTautomersToReturn
  • GetMaxZoneSize
  • GetRacemicType
  • GetRankTautomers
  • GetSaveStereo
• OETautomerMolFunction
  • Constructors
  • operator()
  • CreateCopy
  • GetCount
  • GetMolecule
  • Reset
• OETyperMolFunction
  • Constructors
  • operator()
  • CreateCopy
  • Reset