OEPlaceHydrogensMoverNote

class OEPlaceHydrogensMoverNote

The read-only container OEPlaceHydrogensMoverNote holds information about a single functional group processed by OEPlaceHydrogens.

These mover notes are organized into clusters in OEPlaceHydrogensDetails objects.

See also

Adding Hydrogens and Optimizing Hydrogen Bonds section
OEPlaceHydrogens function
OEPlaceHydrogensDetails class

Constructors

OEPlaceHydrogensMoverNote() -> OEPlaceHydrogensMoverNote
OEPlaceHydrogensMoverNote(rhs: OEPlaceHydrogensMoverNote) -> OEPlaceHydrogensMoverNote

Default and copy constructor.

Describe

Describe() -> str

Returns a description of the identity, state, and score of this mover.

See also

OEPlaceHydrogensDetails.Describe method

GetAngle

GetAngle() -> float

Returns the angle this mover was oriented in (if rotatable).

GetFlippedBestClusterScore

GetFlippedBestClusterScore() -> float

Returns the best score for this cluster when this mover was flipped (if flippable).

See also

IsFlippable method
IsFlipped method

GetLabel

GetLabel() -> str

Returns a string describing this mover.

GetMoverClass

GetMoverClass() -> int

Returns the class of this mover.

See also

OEPlaceHydrogensMoverClass namespace
OEGetPlaceHydrogensMoverClassName

GetOriginalBestClusterScore

GetOriginalBestClusterScore() -> float

Returns the best score for this cluster when this mover was not flipped (if flippable).

See also

IsFlippable method
IsFlipped method

GetReferenceCoords

GetReferenceCoords(xyz: OEDoubleArray) -> bool

Returns 3-D coordinates of an atom representing the location of this mover.

GetScore

GetScore() -> float

Returns the score for this mover.

GetStateIdx

GetStateIdx() -> int

Returns the index of the conformational state of this mover.

GetStateName

GetStateName() -> str

Returns the name of the state of this mover.

HasBadClash

HasBadClash() -> bool

Returns true if this mover in a state that makes a bad clash.

See also

HasFlippedBadClusterClash

HasFlippedBadClusterClash() -> bool

Returns true if this cluster has a bad clash when this mover is flipped (if flippable).

See also

OEPlaceHydrogensOptions.SetBadClashOverlapDistance method
OEPlaceHydrogensOptions.GetBadClashOverlapDistance method
IsFlippable method
IsFlipped method

HasOriginalBadClusterClash

HasOriginalBadClusterClash() -> bool

Returns true if this cluster has a bad clash when this mover is not flipped (if flippable).

See also

OEPlaceHydrogensOptions.SetBadClashOverlapDistance method
OEPlaceHydrogensOptions.GetBadClashOverlapDistance method
IsFlippable method
IsFlipped method

IsFlippable

IsFlippable() -> bool

Returns true if this this mover is flippable.

See also

IsFlipped method

IsFlipped

IsFlipped() -> bool

Returns true if this mover has been flipped. If restrained, it may be flipped even though it is not flippable.

See also

IsFlippable method
IsRestrained method
GetFlippedBestClusterScore method
GetOriginalBestClusterScore method
HasFlippedBadClusterClash method
HasOriginalBadClusterClash method
OEPlaceHydrogensOptions.SetFlipPredicate method

IsIonized

IsIonized() -> bool

Returns true if this mover is in an ionized state.

IsIonizable

IsIonizable() -> bool

Returns true if this mover is ionized in one of its allowed states.

IsRestrained

IsRestrained() -> bool

Returns true if this mover is restrained as to the allowed states. For example, if it is restrained to be flipped.

See also

IsFlipped method
OEPlaceHydrogensOptions.SetFlipPredicate method
OEPlaceHydrogensOptions.SetNoFlipPredicate method