OEET

class OEET

Used to calculate electrostatic similarity between molecules using Poisson-Boltzmann electrostatic potentials.

Constructors

OEET(dielectric: float = 80.0) -> OEET
OEET(rhs: OEET) -> OEET

Default and copy constructors.

GetDielectric

GetDielectric() -> float

Returns the setting for the outer dielectric constant.

GetGridBuffer

GetGridBuffer() -> float

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

GetGridSpacing

GetGridSpacing() -> float

Returns the setting for the grid spacing.

GetInnerDielectric

GetInnerDielectric() -> float

Returns the value for the inner dielectric.

GetInnerMask

GetInnerMask() -> float

Returns the value for the inner mask.

GetJoin

GetJoin() -> bool

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

GetOuterMask

GetOuterMask() -> float

Returns the value for the outer mask.

GetSaltConcentration

GetSaltConcentration() -> float

SetDielectric

SetDielectric(d: float) -> None

Sets the outer dielectric constant

SetGridBuffer

SetGridBuffer(f: float) -> None

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

SetGridSpacing(f: float) -> None

Sets the grid spacing. The default value is 0.75.

SetInnerDielectric

SetInnerDielectric(d: float) -> None

Sets the inner dielectric constant

SetInnerMask

SetInnerMask(f: float) -> None

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

SetJoin(j: bool) -> None

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.

SetOuterMask

SetOuterMask(f: float) -> None

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

SetRefMol(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Sets the reference molecule.

SetSaltConcentration

SetSaltConcentration(conc: float) -> None

Sets the salt concentration. The default value is 0.04.

Tanimoto

Tanimoto(mol: Union[OEGraphMol,OEMol,OEQMol]) -> float

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