OESubSearchResult

Attention

This is a preliminary API until Fall 2020 and may be improved based on user feedback. It is currently available in C++ and Python.

class OESubSearchResult

The OESubSearchResult class is used to store the results of a substructure search along with reporting the progress of the search (OESubSearchDatabase::Search). The OESubSearchResult class provides progress with updating the following counters:

Counter	Description
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:

\[number\ of\ targets = number\ of\ screened + number\ of\ searched\]

The success of the screen (in percentages) is defined as:

\[\frac{number\ of\ screened + number\ of\ total\ matches}{number\ of\ targets} * 100.0\]

Where 100.0% means that no false positive was detected i.e. each molecule that passed the screening phase was a real match.

See also

• OESubSearchDatabase::Search method

Code Example

• Perform SMARTS search on substructure database file example

Constructors

OESubSearchResult()

Default constructor that creates an empty result object.

Cancel

void Cancel()

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.

GetMatchIndices

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.

GetSearchStatus

unsigned GetSearchStatus() const

Returns the status of the substructure search defined in the OESubSearchStatus namespace.

IsValid

bool IsValid() const

Returns whether the OESubSearchResult object is valid.

NumMatches

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.

See also

• OESubSearchResult::NumTotalMatches method

NumScreened

size_t NumScreened() const

Returns the number of molecules that could be eliminated by their screens.

See also

• OEScreen function

NumSearched

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.

NumTargets

size_t NumTargets() const

Returns the number of target molecules i.e the number of molecules in the database.

NumTotalMatches

size_t NumTotalMatches() const

Returns the total number of matches in the database.

See also

• OESubSearchResult::NumMatches method