OEROCSOptions

class OEROCSOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEROCS.

The OEROCSOptions class defines the following public methods:

AddCutoff
ClearCutoffs
GetConfsPerHit
GetMaxHits
GetNumBestHits
GetOverlayOptions
GetPerformPrep
GetRankPredicate
GetUseMaxHits
HasCutoff
MeetsCutoff
SetConfsPerHit
SetMaxHits
SetNumBestHits
SetOverlayOptions
SetPerformPrep
SetRankPredicate
SetUseMaxHits

Constructors

OEROCSOptions() -> OEROCSOptions
OEROCSOptions(argRocs: OEROCSOptions) -> OEROCSOptions

Default and copy constructors.

AddCutoff

AddCutoff(argPred: OEOverlayScoreCutoffPred) -> None

Add a new cutoff criteria for scanning if a hit is acceptable. Multiple cutoff criteria can used for a single OEROCS calculation.

ClearCutoffs

ClearCutoffs() -> None

Remove all currently defined cutoffs.

GetConfsPerHit

GetConfsPerHit() -> int

Returns the current value for the desired number of conformers to be kept per hit in the OEROCSResult in a OEROCS calculation.

GetMaxHits

GetMaxHits() -> int

Returns the current value of the maximum number of hits to be looked for in a OEROCS calculation, based on cutoffs.

GetNumBestHits

GetNumBestHits() -> int

Returns the current value of the maximum number of best hit results to be returned from a OEROCS calculation.

GetOverlayOptions

GetOverlayOptions() -> OEOverlayOptions

Returns an instance of the OEOverlayOptions as currently set for overlay optimization. These options are used in overlay optimization of conformers.

GetPerformPrep

GetPerformPrep() -> bool

Returns the current state of the perform prep flag. This flag defines if the reference and fit molecules should be prepared (or used as is), before OEROCS calculations.

GetRankPredicate

GetRankPredicate() -> OEBestOverlayScoreSorterPred

Returns an instance of the binary predicate as currently set for ranking the obtained hits.

GetUseMaxHits

GetUseMaxHits() -> bool

Returns the current state of the use max hits flag. This flag defines if a OEROCS calculation should be terminated when the defined maximum hits is reached.

HasCutoff

HasCutoff() -> bool

Returns True if any cutoffs are currently set, False otherwise.

MeetsCutoff

MeetsCutoff(argScore: OEBestOverlayScore) -> bool

Returns True if the specified score meets the cutoffs criterion currently set, False otherwise.

SetConfsPerHit

SetConfsPerHit(value: int) -> bool

Sets the value for the desired number of conformers to be kept per hit in the OEROCSResult in a OEROCS calculation. Default: 1.

SetMaxHits

SetMaxHits(value: int) -> bool

Sets the value of the maximum number of hits to be looked for in a OEROCS calculation, based on cutoffs. Default: 500.

SetNumBestHits

SetNumBestHits(value: int) -> bool

Sets the value of the maximum number of best hit results to be returned from a OEROCS calculation. Default: 500.

SetOverlayOptions

SetOverlayOptions(opts: OEOverlayOptions) -> None

Sets the OEOverlayOptions for overlay optimization. These options are used in overlay optimization of conformers.

SetPerformPrep

SetPerformPrep(value: bool) -> bool

Sets the state of the perform prep flag. This flag defines if the reference and fit molecules should be prepared (or used as is), before OEROCS calculations. Default: True.

SetRankPredicate

SetRankPredicate(argPred: OEBestOverlayScoreSorterPred) -> None

Sets the binary predicate to be used for ranking the obtained hits.

SetUseMaxHits

SetUseMaxHits(value: bool) -> bool

Sets the state of the use max hits flag. This flag defines if a OEROCS calculation should be terminated when the defined maximum hits is reached. Default: False.