/// <summary>
/// Get list of related structures for compound id
/// </summary>
/// <param name="queryCid"></param>
/// <param name="mtName"></param>
/// <param name="chime"></param>
/// <returns></returns>
public static string GetRelatedMatchRowsSerialized(
string queryCid,
string mtName)
{
string result = RelatedStructureSearch.GetRelatedMatchRowsSerialized(queryCid, mtName);
return(result);
}
/// <summary>
/// Get list of related structure compound Ids for a compound id
/// </summary>
/// <param name="cid"></param>
/// <param name="mtName"></param>
/// <param name="chime"></param>
/// <returns></returns>
public static string GetRelatedMatchCounts(
string cid,
string mtName,
string chime,
StructureSearchType searchTypes,
int searchId)
{
string result = RelatedStructureSearch.GetRelatedMatchCounts(cid, mtName, chime, searchTypes, searchId);
return(result);
}
/// <summary>
/// Execute Related Structure Search
/// </summary>
/// <param name="eqp"></param>
void ExecuteRelatedStructureSearch(
ExecuteQueryParms eqp)
{
if (RSS == null)
{
RSS = new RelatedStructureSearch();
Query q = StructCriteriaQc.QueryTable.Query;
QueryTable qt = StructCriteriaQc.QueryTable;
MetaTable mt = qt.MetaTable;
QueryColumn qc = StructCriteriaQc;
MetaColumn mc = qc.MetaColumn;
RSS.QueryMtName = mt.Name;
RSS.QueryChimeString = Pssc.Molecule.GetChimeString(); // if no cid in options use passed structure
RSS.IncludeQueryStructure = true;
RSS.SearchCorp = (Lex.Contains(mt.Name, "Corp"));
RSS.SearchChembl = (Lex.Contains(mt.Name, "ChEMBL"));
RSS.SearchFSS = SST.IsFull(Pssc.SearchTypeUnion);
RSS.SearchMmp = SST.IsMmp(Pssc.SearchTypeUnion);
RSS.SearchSmallWorld = SST.IsSw(Pssc.SearchTypeUnion);
RSS.SearchSim = SST.IsSim(Pssc.SearchTypeUnion);
RSS.SearchSSS = SST.IsSSS(Pssc.SearchTypeUnion);
if (RSS.SearchMmp && Lex.IsUndefined(RSS.QueryCid)) // try to get a cid from the structure if we are searching MMP and don't already have one
{
int corpId = Pssc.Molecule.GetCompoundId();
if (corpId > 0)
{
RSS.QueryCid = corpId.ToString();
}
}
RSS.KeysToExclude = q.KeysToExclude;
RSS.ExecuteSearch();
}
BuildRelatedStructureSearchQueryEngineRows(eqp);
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);
}
}
