OEInitialCharges

class OEInitialCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign atomic partial charges by smearing formal charges onto resonance shared atoms.

The input molecule must have explicit hydrogens. Initial charges are graph based and do not require 3D coordinates.

The following methods are publicly inherited from OEChargeEngineBase:

operator!= GetName SetRepairRequestedHint
operator== GetRepairRequestedHint TransferCharge
CheckCharges GetRequirements  
CreateCopy IsValid  
GetExpectValidMol SetExpectValidMol  

Constructors

OEInitialCharges()

Constructor. There are no options for this charge engine.