OEET¶

class OEET


This class represents OEET, which is used to calculated electrostatic similarity.

Constructors¶

OEET(const OEET &rhs)
OEET(float dielectric=80.0f)


Default and copy constructors.

operator=¶

OEET &operator=(const OEET &rhs)


Assignment operator

GetDielectric¶

float GetDielectric() const


Returns the setting for the outer dielectric constant.

GetGridBuffer¶

float GetGridBuffer() const


Returns the setting for the amount of space between the molecule and the edge of the grid.

GetGridSpacing¶

float GetGridSpacing() const


Returns the setting for the grid spacing.

GetInnerDielectric¶

float GetInnerDielectric() const


Returns the value for the inner dielectric.

float GetInnerMask() const


Returns the value for the inner mask.

GetJoin¶

bool GetJoin() const


Returns the setting for whether or not to join the molecules for masking.

float GetOuterMask() const


Returns the value for the outer mask.

GetSaltConcentration¶

  float GetSaltConcentration() const

Returns the setting for the salt concentration


SetDielectric¶

void SetDielectric(float d)


Sets the outer dielectric constant

SetGridBuffer¶

void SetGridBuffer(float f)


Sets the grid buffer, or boundary spacing, which is the amount of distance between the molecule and the edge of the grid. The default value is 6.0.

SetGridSpacing¶

void SetGridSpacing(float f)


Sets the grid spacing. The default value is 0.75.

SetInnerDielectric¶

void SetInnerDielectric(float d)


Sets the inner dielectric constant

void SetInnerMask(float f)


Sets the inner mask for electrostatic comparison. The default value is set to 0.05. The inner mask is used to mask out the inner part of a molecule. The inner part of the molecule is masked out so that the important regions surrounding the molecule dominate the electrostatic comparison.

SetJoin¶

void SetJoin(bool j)


Turns molecular joining on(true) or off(false). The default value is true, which uses the combine reference molecule and trial molecule when applying the inner and outer mask.

void SetOuterMask(float f)


Sets the outer mask for electrostatic comparison. The default value is set to 0.0005. The outer mask is used to mask out regions far from the molecule.

SetRefMol¶

bool SetRefMol(const OEChem::OEMolBase &mol)


Sets the reference molecule.

SetSaltConcentration¶

void SetSaltConcentration(float conc)


Sets the salt concentration. The default value is 0.04.

Tanimoto¶

float Tanimoto(const OEChem::OEMolBase &mol)


Returns the electrostatic Tanimoto between the reference molecule that has been set and the trial molecule that is passed in as an argument.