OEROCSOptions

class OEROCSOptions

This class provides interface to setup options required for OEROCS.

The OEROCSOptions class defines the following public methods:

Constructors

OEROCSOptions()
OEROCSOptions(const OEROCSOptions&)

Default and copy constructors.

operator=

OEROCSOptions &operator=(const OEROCSOptions &)

AddCutoff

void AddCutoff(const OESystem::OEUnaryPredicate<OEBestOverlayScore>&)

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

ClearCutoffs

void ClearCutoffs()

Remove all currently defined cutoffs.

GetConfsPerHit

unsigned int GetConfsPerHit() const

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

GetMaxHits

unsigned int GetMaxHits() const

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

GetNumBestHits

unsigned int GetNumBestHits() const

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

GetOverlayOptions

const OEOverlayOptions& GetOverlayOptions() const

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

GetPerformPrep

bool GetPerformPrep() const

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

const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& GetRankPredicate() const

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

GetUseMaxHits

bool GetUseMaxHits() const

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

bool HasCutoff() const

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

MeetsCutoff

bool MeetsCutoff(const OEBestOverlayScore&) const

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

SetConfsPerHit

void SetConfsPerHit(const unsigned int)

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

SetMaxHits

void SetMaxHits(const unsigned int)

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

SetNumBestHits

void SetNumBestHits(const unsigned int)

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

SetOverlayOptions

void SetOverlayOptions(const OEOverlayOptions&)

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

SetPerformPrep

void SetPerformPrep(const 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

void SetRankPredicate(const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>&)

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

SetUseMaxHits

void SetUseMaxHits(const 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.