/// <summary>
/// Add criteria to query to do a related structure search
/// </summary>
/// <param name="q"></param>
void ModifyQueryForRelatedStructureSearch(
Query q,
MoleculeControl queryMolCtl)
{
q.KeyCriteria = q.KeyCriteriaDisplay = ""; // always remove any existing key criteria
QueryTable sqt = AddStructureTableToQuery(q); // be sure we have a structure table in the query
QueryColumn sqc = sqt.FirstStructureQueryColumn;
sqc.Selected = true;
sqc.DisplayFormatString = "Highlight=true";
if (AlignMatches.Checked)
{
sqc.DisplayFormatString += ";Align=true";
}
QueryColumn qc = sqt.GetQueryColumnByName("molSrchType"); // include search type
if (qc != null)
{
qc.Selected = true;
}
qc = sqt.GetSimilarityScoreQueryColumn(); // and match score
if (qc != null)
{
qc.Selected = true;
}
ParsedStructureCriteria pssc = new ParsedStructureCriteria();
pssc.SearchType = StructureSearchType.Related;
//string mfText = sqt.KeyQueryColumn.ActiveLabel + ": " + queryCid; // (queryCid no longer be accurate)
//pssc.Structure = // just store a comment with the CID in the structure
// new ChemicalStructureMx(StructureFormat.MolFile, ChemicalStructureMx.GetTextMessageMolFile(mfText));
MoleculeMx m = QueryMolCtl.Molecule;
pssc.Molecule = new MoleculeMx(m.PrimaryFormat, m.PrimaryValue);
if (AltForms.Checked)
{
pssc.SearchTypeUnion |= StructureSearchType.FullStructure;
}
if (MatchedPairs.Checked)
{
pssc.SearchTypeUnion |= StructureSearchType.MatchedPairs;
}
if (SmallWorld.Checked)
{
pssc.SearchTypeUnion |= StructureSearchType.SmallWorld;
}
if (SimilarSearch.Checked)
{
pssc.SearchTypeUnion |= StructureSearchType.MolSim;
}
if (Substructure.Checked)
{
pssc.SearchTypeUnion |= StructureSearchType.Substructure;
}
pssc.MinimumSimilarity = .75;
pssc.MaxSimHits = 100;
pssc.Highlight = true;
pssc.Align = AlignMatches.Checked;
pssc.ConvertToQueryColumnCriteria(sqc);
if (ExcludeCurrentResultsCids.Checked && CurrentBaseQueryCidHitList != null) // add not in list criteria
{
string queryStrName = queryMolCtl.GetTemporaryStructureTag(); // see if we can get the cid
q.KeysToExclude = new HashSet <string>(CurrentBaseQueryCidHitList);
if (q.KeysToExclude.Contains(queryStrName)) // keep query id
{
q.KeysToExclude.Remove(queryStrName);
}
}
else
{
q.KeyCriteria = q.KeyCriteriaDisplay = ""; // no key criteria
}
return;
}
