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:
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.
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.
MeetsCutoff¶
bool MeetsCutoff(const OEBestOverlayScore&) const
Returns True if the specified score meets the cutoffs criterion currently set, False otherwise.
SetConfsPerHit¶
bool 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¶
bool 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¶
bool 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¶
bool 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.