OEAmberFF94Charges

class OEAmberFF94Charges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign Amber force field 94 atomic partial charges to standard amino acids.

The input molecule must have explicit hydrogens and consist of only standard Amber amino acids. Residues must be perceived or repairs permitted. The amino acid name may be altered to match the Amber naming scheme, such as HIP for a protonated histidine. Currently OpenEye supports the following Amber amino acids: ACE, ALA, ARG, ASH, ASN, ASP, CIM, CIP, CYM, CYS, CYX, GLH, GLN, GLU, GLY, HID, HIE, HIP, HIS, HOH, ILE, LEU, LYN, LYS, MET, NHE, NME, PHE, PRO, SER, THR, TRP, TYR, VAL. Amber 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

OEAmberFF94Charges()

Constructor. There are no options for this charge engine.