/// <summary>
/// AddToFavoritesList
/// </summary>
/// <param name="molEditorCtl"></param>
/// <param name="searchType"></param>
public static void AddToFavoritesList(
MoleculeControl molEditorCtl,
StructureSearchType searchType)
{
MoleculeListItem sli = null;
DialogResult dr;
MoleculeMx mol = molEditorCtl.Molecule;
if (MoleculeMx.IsUndefined(mol))
{
return;
}
mol = mol.Clone(); // make a copy for the list
sli = FindStructure(mol, GetFavoriteStructuresList());
if (sli != null)
{
dr = MessageBoxMx.Show("The current molecule already exists in Favorites list under the name: " + sli.Name + "\r\n" +
"Do you still want the add the current query molecule to the Favorites list?", "Molecule already in Favorites", MessageBoxButtons.YesNoCancel);
if (dr != DialogResult.Yes)
{
return;
}
}
string name = molEditorCtl.GetTemporaryStructureTag();
name = InputBoxMx.Show("Enter the name that you want to assign to the molecule", "Enter Name", name);
if (Lex.IsUndefined(name))
{
return;
}
sli = new MoleculeListItem();
sli.Name = name;
sli.Molecule = mol;
sli.UpdateDate = DateTime.Now;
sli.MoleculeType = StructureSearchTypeUtil.StructureSearchTypeToExternalName(searchType);
FavoritesList.ItemList.Insert(0, sli);
SaveStructureList(FavoritesList, FavoritesPreferencesParmName);
return;
}
/// <summary>
/// AddToMruList
/// </summary>
/// <param name="molEditorCtl"></param>
/// <param name="searchType"></param>
public static void AddToMruList(
MoleculeControl molEditorCtl,
StructureSearchType searchType)
{
MoleculeListItem sli = null;
DialogResult dr;
MoleculeMx mol = molEditorCtl.Molecule;
if (Lex.IsUndefined(mol.PrimaryValue))
{
return;
}
mol = mol.Clone(); // make a copy of the mol
sli = FindStructure(mol, GetMruMoleculesList());
if (sli != null)
{
MruList.ItemList.Remove(sli);
}
sli = new MoleculeListItem();
sli.Name = molEditorCtl.GetTemporaryStructureTag(); // get any associated pre-edit mol name
sli.Molecule = mol;
sli.UpdateDate = DateTime.Now;
sli.MoleculeType = StructureSearchTypeUtil.StructureSearchTypeToExternalName(searchType);
MruList.ItemList.Insert(0, sli);
while (MruList.Count > MaxMruItems)
{
MruList.ItemList.RemoveAt(MaxMruItems - 1);
}
SaveStructureList(MruList, MruPreferencesParmName);
return;
}
/// <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;
}
