OEGasteigerCharges

class OEGasteigerCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign Marsili-Gasteiger atomic partial charges.

The input molecule must have explicit hydrogens. Gasteiger 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

OEGasteigerCharges()

Constructor. There are no options for this charge engine.