OEMMFF94Charges

class OEMMFF94Charges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign MMFF94 atomic partial charges.

The input molecule must have explicit hydrogens and MMFF94 parameters must be available for each atom. MMFF 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

OEMMFF94Charges()

Constructor. There are no options for this charge engine.