OESubSearchResult

Attention

This API 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() -> OESubSearchResult

Default constructor that creates an empty result object.

Cancel

Cancel() -> None

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

GetMatchIndices() -> Iterable[int]

Returns the indices of the matched molecules. The matched molecules can be retried from the database by using the OESubSearchDatabase.GetMolecule method.

GetSearchStatus

GetSearchStatus() -> int

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

IsValid

IsValid() -> bool

Returns whether the OESubSearchResult object is valid.

NumMatches

NumMatches() -> int

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

NumScreened() -> int

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

See also

OEScreen function

NumSearched

NumSearched() -> int

Returns the number of molecules that have to be searched i.e. the number of times OESubSearch has to be used.

NumTargets

NumTargets() -> int

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

NumTotalMatches

NumTotalMatches() -> int

Returns the total number of matches in the database.

See also

OESubSearchResult.NumMatches method