/// <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;
}
/// <summary>
/// Prep non-Oracle query
/// </summary>
/// <param name="eqp"></param>
/// <returns></returns>
public override string PrepareQuery(
ExecuteQueryParms eqp)
{
int cti;
Eqp = eqp;
QueryEngine qe = eqp.Qe;
Query q = qe.Query;
QueryTable qt = eqp.QueryTable;
QueryColumn qc;
MetaTable mt = qt.MetaTable;
MetaColumn mc = null;
StructCriteriaQc = KeyCriteriaQc = null;
QueryColumn strQc = qt.FirstStructureQueryColumn;
if (strQc != null && Lex.IsDefined(strQc.Criteria))
{
StructCriteriaQc = strQc;
}
else
{
throw new Exception("Structure criteria not defined");
}
Pssc = ParsedStructureCriteria.Parse(StructCriteriaQc);
QueryColumn keyQc = qt.KeyQueryColumn;
if (keyQc != null && Lex.IsDefined(q.KeyCriteria)) //keyQc.Criteria))
{
KeyCriteriaQc = keyQc;
}
if (StructCriteriaQc == null &&
KeyCriteriaQc == null &&
eqp.SearchKeySubset == null)
{
throw new Exception("NonSqlBroker - No criteria specified");
}
SelectList = new List <MetaColumn>(); // list of selected metacolumns
foreach (QueryColumn qc2 in qt.QueryColumns)
{
if (qc2.MetaColumn == null)
{
continue; // in case metacolumn not defined
}
if (qc2.IsKey)
{
qc2.Selected = true;
}
if (qc2.Selected || qc2.SortOrder != 0)
{
SelectList.Add(qc2.MetaColumn);
}
}
// Setup for ECFP4 similarity search
if (Pssc.SearchType == StructureSearchType.MolSim && Pssc.SimilarityType == SimilaritySearchType.ECFP4)
{
Ecfp4Dao = null; // reset Dao to initiate new search
return("");
}
else if (Pssc.SearchType == StructureSearchType.SmallWorld) // SmallWorld search
{
SwDao = null; // reset Dao to initiate new search
return("");
}
else if (Pssc.SearchType == StructureSearchType.Related) // Related structure search
{
RSS = null; // reset to initiate new search
return("");
}
else if (!MqlUtil.IsCartridgeMetaTable(mt)) // must be non chemical cartridge table (e.g. User structure DB or structure in Annotation table
{
return(""); // everything looks ok, query criteria stored here, no sql returned
}
else
{
throw new Exception("Unsupported NonSqlBroker search for table: " + eqp.QueryTable.MetaTable.Label);
}
}
