/// <summary>
/// Execute structure search for structures stored in an Oracle text column
/// </summary>
/// <param name="sql">Basic sql to select key & structure</param>
public void ExecuteInternalOracleStructureColumnSearch(
string sql,
MoleculeFormat structureFormat)
{
string cid, molString;
object[] vo;
MoleculeMx cs;
bool match = false;
QueryColumn molsimQc = Eqp.QueryTable.GetSelectedMolsimQueryColumn(); // get any column to return similarity score in
DbCommandMx drd = new DbCommandMx();
if (Eqp.SearchKeySubset == null)
{
drd.Prepare(sql);
drd.ExecuteReader();
}
else // limit to list
{
sql += " where " + Eqp.QueryTable.MetaTable.KeyMetaColumn.Name + " in (<list>)";
drd.PrepareListReader(sql, DbType.String);
List <string> dbKeySubset = new List <string>();
foreach (string key in Eqp.SearchKeySubset)
{
string dbKey = CompoundId.NormalizeForDatabase(key, Eqp.QueryTable.MetaTable);
dbKeySubset.Add(dbKey);
}
drd.ExecuteListReader(dbKeySubset);
}
drd.CheckForCancel = Eqp.CheckForCancel; // set cancel check flag
StructureMatcher matcher = new StructureMatcher(); // allocate structure matcher
List <object[]> results = new List <object[]>();
int matchCount = 0;
while (drd.Read())
{
cid = drd.GetObject(0).ToString();
cid = CompoundId.Normalize(cid, Eqp.QueryTable.MetaTable); // normalize adding prefix as needed
molString = drd.GetString(1);
if (String.IsNullOrEmpty(molString))
{
continue;
}
cs = new MoleculeMx(structureFormat, molString);
if (Pssc.SearchType == StructureSearchType.Substructure)
{
if (matcher.IsSSSMatch(Pssc.Molecule, cs))
{
vo = new object[SelectList.Count];
vo[0] = CompoundId.Normalize(cid, Eqp.QueryTable.MetaTable); // normalize adding prefix
results.Add(vo);
}
}
else if (Pssc.SearchType == StructureSearchType.MolSim)
{
double score = matcher.Molsim(Pssc.Molecule, cs, Pssc.SimilarityType);
if (score >= Pssc.MinimumSimilarity)
{
vo = new object[SelectList.Count];
vo[0] = CompoundId.Normalize(cid, Eqp.QueryTable.MetaTable); // normalize adding prefix
if (vo.Length >= 2)
{
vo[1] = (float)score;
}
results.Add(vo);
}
}
else if (Pssc.SearchType == StructureSearchType.FullStructure)
{
if (matcher.FullStructureMatch(Pssc.Molecule, cs, Pssc.Options))
{
vo = new object[SelectList.Count];
vo[0] = CompoundId.Normalize(cid, Eqp.QueryTable.MetaTable); // normalize adding prefix
results.Add(vo);
}
}
matchCount++;
// if (matchCount >100) break; // debug
if (drd.Cancelled)
{
Eqp.Qe.Cancelled = true;
drd.Dispose();
Results = null;
return;
}
}
drd.Dispose();
Results = results;
return;
}
