OESimpleBindResults

class OESimpleBindResults

This class represents OESimpleBindResults. The Zap calculations used for the SimpleBindResults are performed with the 2 separate dielectric constants, the internal for the molecule and the external for the solvent. All energy results are in units of kT.

The following classes derive from this class:

OEBindResults

Constructors

OESimpleBindResults() -> OESimpleBindResults
OESimpleBindResults(arg2: OESimpleBindResults) -> OESimpleBindResults

Default and copy constructors.

GetBindingEnergy

GetBindingEnergy() -> float

Returns the binding energy of the ligand and protein. Equivalent to OESimpleBindResults.GetBuriedAreaEnergy + OESimpleBindResults.GetZapEnergy.

GetBoundLigandArea

GetBoundLigandArea() -> float

Returns the boundLigandArea variable shown in the OEBind.SimpleBind API section. The bound ligand area is the area of the ligand exposed to the solvent while in the bound state.

GetBoundLigandAreaEnergy

GetBoundLigandAreaEnergy() -> float

Returns the boundLigandAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy associated with the bound ligand area.

GetBoundLigandZapEnergy

GetBoundLigandZapEnergy() -> float

Returns the boundLigandZapEnergy variable shown in the OEBind.SimpleBind API section. This is the ligand grid energy obtained from a Zap calculation of the complex.

GetBoundProteinArea

GetBoundProteinArea() -> float

Returns the boundProteinArea variable shown in the OEBind.SimpleBind API section. This is the area of the protein exposed to the solvent while in the bound state.

GetBoundProteinAreaEnergy

GetBoundProteinAreaEnergy() -> float

Returns the boundProteinAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy associated with the bound protein area.

GetBoundProteinZapEnergy

GetBoundProteinZapEnergy() -> float

Returns the boundProteinZapEnergy variable shown in the OEBind.SimpleBind API section. This is the protein grid energy obtained from a Zap calculation of the complex.

GetBuriedArea

GetBuriedArea() -> float

Returns the amount of area that has become buried as a result of binding. Equivalent to OESimpleBindResults.GetUnboundProteinArea + OESimpleBindResults.GetUnboundLigandArea - OESimpleBindResults.GetComplexArea.

GetBuriedAreaEnergy

GetBuriedAreaEnergy() -> float

Returns the energy penalty associated with the buried area of the complex. Equivalent to OESimpleBindResults.GetComplexAreaEnergy - OESimpleBindResults.GetUnboundProteinAreaEnergy - OESimpleBindResults.GetUnboundLigandAreaEnergy.

GetComplexArea

GetComplexArea() -> float

Returns the complexArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the complex.

GetComplexAreaEnergy

GetComplexAreaEnergy() -> float

Returns the complexAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the complex.

GetComplexZapEnergy

GetComplexZapEnergy() -> float

Returns the grid energy of the complex. This is equivalent to OESimpleBindResults.GetBoundProteinZapEnergy + OESimpleBindResults.GetBoundLigandZapEnergy.

GetConf

GetConf() -> OEConfBase

Returns a pointer to the active conformer.

GetUnboundLigandArea

GetUnboundLigandArea() -> float

Returns the unboundLigandArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the unbound ligand.

GetUnboundLigandAreaEnergy

GetUnboundLigandAreaEnergy() -> float

Returns the unboundLigandAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the unbound ligand.

GetUnboundLigandZapEnergy

GetUnboundLigandZapEnergy() -> float

Returns the unboundLigandZapEnergy variable shown in the OEBind.SimpleBind API section. This is the grid energy of the unbound ligand obtained from a Zap calculation.

GetUnboundProteinArea

GetUnboundProteinArea() -> float

Returns the unboundProteinArea variable shown in the OEBind.SimpleBind API section. This is the solvent accessible surface area of the unbound protein.

GetUnboundProteinAreaEnergy

GetUnboundProteinAreaEnergy() -> float

Returns the unboundProteinAreaEnergy variable shown in the OEBind.SimpleBind API section. This is the energy of the solvent accessible surface area of the unbound protein.

GetUnboundProteinZapEnergy

GetUnboundProteinZapEnergy() -> float

Returns the unboundProteinZapEnergy variable shown in the OEBind.SimpleBind API section. This is the grid energy of the unbound protein obtained from a Zap calculation.

GetZapEnergy

GetZapEnergy() -> float

Returns the difference in grid energy between the complex and the unbound ligand and protein. This is equivalent to OESimpleBindResults.GetComplexZapEnergy - OESimpleBindResults.GetUnboundProteinZapEnergy - OESimpleBindResults.GetUnboundLigandZapEnergy.

Print

Print(ofs: oeostream) -> None
Print(log: OEErrorHandler) -> None

Prints out all of the available data to the oeostream of the OEErrorHandle passed in.