Subsections

4.4 OEET

class OEET

This class represents OEET, which is useful for calculating electrostatic similarity.

4.4.1 Constructors

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

Default and copy constructors.

4.4.2 operator=

OEET &operator=(const OEET &rhs)

Assignment operator

4.4.3 GetDielectric

float GetDielectric() const

Returns the setting for the outer dielectric constant.

4.4.4 GetGridBuffer

float GetGridBuffer() const

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

4.4.5 GetGridSpacing

float GetGridSpacing() const

Returns the setting for the grid spacing.

4.4.6 GetInnerMask

float GetInnerMask() const

Returns the value for the inner mask.

4.4.7 GetJoin

bool GetJoin() const

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

4.4.8 GetOuterMask

float GetOuterMask() const

Returns the value for the outer mask.

4.4.9 GetSaltConcentration

float GetSaltConcentration() const

Returns the setting for the salt concentration

4.4.10 SetDielectric

void SetDielectric(float d)

Sets the outer dielectric constant

4.4.11 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.

4.4.12 SetGridSpacing

void SetGridSpacing(float f)

Sets the grid spacing. The default value is 0.75.

4.4.13 SetInnerMask

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.

4.4.14 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.

4.4.15 SetOuterMask

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.

4.4.16 SetRefMol

bool SetRefMol(const OEChem::OEMolBase &mol)

Sets the reference molecule.

4.4.17 SetSaltConcentration

void SetSaltConcentration(float conc)

Sets the salt concentration. The default value is 0.04.

4.4.18 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.

				ZAP Electrostatics at OpenEye Python Programming Manual

				ZAP Electrostatics at OpenEye Python Programming Manual