/// <summary>
/// Execute CDK ECFP4 search
/// </summary>
/// <param name="eqp"></param>
void ExecuteECFP4Search(
ExecuteQueryParms eqp)
{
CdkSimSearchMx dao = Ecfp4Dao;
if (!CdkSimSearchMx.IsSearchingAvailable())
{
throw new UserQueryException("ECFP4 searching is not currently available.");
}
Query q = eqp.QueryTable.Query;
QueryTable qt = eqp.QueryTable;
MetaTable mt = qt.MetaTable;
if (dao == null) // if Dao not allocated then allocate Dao & execute the search
{
dao = Ecfp4Dao = new CdkSimSearchMx();
dao.KeysToExclude = q.KeysToExclude;
if (eqp.SearchKeySubset != null)
{
dao.SearchKeySubset = new HashSet <string>(eqp.SearchKeySubset);
}
string databases = mt.Name + "," + mt.Label; // quick/dirty DB Id
List <StructSearchMatch> hits = dao.ExecuteSearch(Pssc.Molecule.GetMolfileString(), databases, FingerprintType.Circular, Pssc.MinimumSimilarity, Pssc.MaxSimHits);
VoLength = 1;
if (qt.GetSelectedMolsimQueryColumn() != null)
{
VoLength = 2;
}
}
BuildECFP4QueryEngineRows(eqp); // build the QE row set (filtered)
return;
}
