The OESubSearchResult class is used to store the results of a substructure search along with reporting the progress of the search (OESubSearchDatabase). The OESubSearchResult class provides progress with updating the following counters:
|NumTargets||number of molecules in the database|
|NumScreened||number of molecules eliminated by their screen|
|NumSearched||number of molecules searched|
|NumTotalMatches||total number of matches identified|
|NumMatches||total number of matches kept|
If the search is not canceled at the end of the search:
The success of the screen (in percentages) is defined as:
Where 100.0% means that no false positive was detected i.e. each molecule that passed the screening phase was a real match.
- OESubSearchDatabase.Search method
Default constructor that creates an empty result object.
Cancels the ongoing substructure search. The search might not be immediately terminated, but no new molecules will be submitted for substructure search. The status of the search will be OESubSearchStatus_Canceled.
OESystem::OEIterBase<size_t> *GetMatchIndices() const
Returns the indices of the matched molecules. The matched molecules can be retried from the database by using the OESubSearchDatabase.GetMolecule method.
unsigned GetSearchStatus() const
Returns the status of the substructure search defined in the OESubSearchStatus namespace.
size_t NumMatches() const
Returns the number of kept matches which can be retrieved via the OESubSearchResult.GetMatchIndices method. After the search limit is reached (defined by GetMaxMatches), only the NumTotalMatches counter will be updated.
size_t NumScreened() const
Returns the number of molecules that could be eliminated by their screens.
- OEScreen function
size_t NumSearched() const
Returns the number of molecules that have to be searched i.e. the number of times OESubSearch has to be used.
size_t NumTargets() const
Returns the number of target molecules i.e the number of molecules in the database.