OEFormalToPartialCharges

class OEFormalToPartialCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign atomic partial charges equal to the atomic formal charges.

The input molecule must have explicit hydrogens. These 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

OEFormalToPartialCharges()

Constructor. There are no options for this charge engine.