OEROCSOptions¶

class OEROCSOptions


This class provides an 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 &)


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.