This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
The OESubSearchResult class is used to store the results
of a substructure search along with reporting the progress of the search
The OESubSearchResult class provides progress with updating the
number of molecules in the database
number of molecules eliminated by their screen
number of molecules searched
total number of matches identified
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:
100.0% means that no false positive was detected i.e. each molecule that passed
the screening phase was a real match.
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
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
unsigned GetSearchStatus() const
Returns the status of the substructure search defined in
size_t NumMatches() const
Returns the number of kept matches which can be retrieved via
After the search limit is reached
counter will be updated.
size_t NumScreened() const
Returns the number of molecules that could be eliminated by their screens.
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.