예제 #1
0
/// <summary>
/// Add a DataColumn to a DataTable that will be used to create an annotation table
/// </summary>
/// <param name="dataTable">DataTable to add column to</param>
/// <param name="columnName">Name for column</param>
/// <param name="caption">Caption/label for column</param>
/// <param name="dataType">Datatype for column</param>
/// <param name="displayLevel">Initial level of display for this column</param>
/// <param name="displayWidth">Width for column in characters</param>
/// <returns>Added DataColumn</returns>

        public static DataColumn AddDataColumn(
            DataTable dataTable,
            string columnName,
            string caption,
            Type dataType,
            ColumnSelectionEnum displayLevel,
            float displayWidth)
        {
            return(AddDataColumn(dataTable, columnName, caption, dataType, displayLevel, displayWidth, ColumnFormatEnum.Default, 0));
        }
예제 #2
0
        MetaColumn SetMetaColumnVisibility(
            MetaTable mt,
            string mcName,
            SpotfireViewProps sl,
            string parmName)
        {
            MetaColumn mc = mt.GetMetaColumnByName(mcName);

            if (mc == null)
            {
                return(null);
            }

            ColumnSelectionEnum mcis = (sl.IsParameterValueTrue(parmName) ? ColumnSelectionEnum.Selected : ColumnSelectionEnum.Hidden);

            mc.InitialSelection = mcis;
            return(mc);
        }
예제 #3
0
/// <summary>
/// Add a DataColumn to a DataTable that will be used to create an annotation table
/// </summary>
/// <param name="dataTable">DataTable to add column to</param>
/// <param name="columnName">Name for column</param>
/// <param name="caption">Caption/label for column</param>
/// <param name="dataType">Datatype for column</param>
/// <param name="displayLevel">Initial level of display for this column</param>
/// <param name="displayWidth">Width for column in characters</param>
/// <param name="displayFormat">Type of display for numeric columns</param>
/// <param name="decimals">Number of decimals/precision for numeric values</param>
/// <returns>Added DataColumn</returns>

        public static DataColumn AddDataColumn(
            DataTable dataTable,
            string columnName,
            string caption,
            Type dataType,
            ColumnSelectionEnum displayLevel,
            float displayWidth,
            ColumnFormatEnum displayFormat,
            int decimals)
        {
            DataColumn dc = new DataColumn(columnName, dataType);

            dc.Caption = caption;
            dc.ExtendedProperties.Add("DisplayLevel", displayLevel);
            dc.ExtendedProperties.Add("DisplayWidth", displayWidth);
            dc.ExtendedProperties.Add("DisplayFormat", displayFormat);
            dc.ExtendedProperties.Add("Decimals", decimals);
            dataTable.Columns.Add(dc);
            return(dc);
        }
예제 #4
0
        /// <summary>
        /// Search button clicked, process input
        /// </summary>
        /// <returns></returns>

        DialogResult ProcessInput()
        {
            CidList      cidList             = null;
            StreamReader structureFileReader = null;
            string       qid;       // query identifier, compoundId, file name or sdFile key value
            QueryManager qm;
            DataTableMx  dt;
            DataColumn   dc;
            DataRowMx    dr;
            //object[] dr; // if using Qe
            DialogResult   dlgRslt = DialogResult.OK;
            Query          q = null;
            QueryTable     qt = null;
            QueryColumn    simScoreQc, structQc;          // query column containing latest query settings
            MetaTable      mt = null;
            MetaColumn     keyMc = null, structMc = null, dbSetMc = null, simScoreMc = null, mc;
            MetaColumnType storageType;
            string         txt, tok;

            if (DatabasesToSearch.Text == "")
            {
                MessageBoxMx.ShowError("Databases to search must be defined.");
                DatabasesToSearch.Focus();
                return(DialogResult.Cancel);
            }

            // Get list of databases

            string[]         dba    = DatabasesToSearch.Text.Split(',');
            List <MetaTable> tables = new List <MetaTable>();

            foreach (string dbLabel0 in dba)
            {
                string dbLabel = dbLabel0.Trim();

                RootTable dbInfo = RootTable.GetFromTableLabel(dbLabel);
                if (dbInfo == null)
                {
                    MessageBoxMx.ShowError("Can't find database " + DatabasesToSearch.Text);
                    DatabasesToSearch.Focus();
                    return(DialogResult.Cancel);
                }

                mt = MetaTableCollection.Get(dbInfo.MetaTableName);
                if (mt == null)
                {
                    MessageBoxMx.ShowError("Unable to locate parent structure table for database: " + DatabasesToSearch.Text);
                    DatabasesToSearch.Focus();
                    return(DialogResult.Cancel);
                }

                if (dbSetMc == null)
                {
                    dbSetMc = mt.DatabaseListMetaColumn;
                }

                tables.Add(mt);
            }

            if (dbSetMc == null)
            {
                throw new Exception("\"Databases\" metacolumn not found for any of the databases to search");
            }

            // Validate other form values

            RetrieveStructures = RetrieveMatchingStructures.Checked;

            bool fromList        = FromList.Checked;
            int  listCidsRead    = 0;
            int  inputQueryCount = -1;

            if (fromList)             // using list, validate list name
            {
                if (SavedListUo == null)
                {
                    MessageBoxMx.ShowError("Compound list must be defined.");
                    ListName.Focus();
                    return(DialogResult.Cancel);
                }

                cidList = CidListCommand.Read(SavedListUo);
                if (cidList == null)
                {
                    MessageBoxMx.ShowError("Error reading list.");
                    ListName.Focus();
                    return(DialogResult.Cancel);
                }

                inputQueryCount = cidList.Count;
            }

            else             // Using SdFile, validate SdFile name
            {
                StructureFile = FileName.Text;
                if (StructureFile == "")
                {
                    MessageBoxMx.ShowError("File must be defined.");
                    FileName.Focus();
                    return(DialogResult.Cancel);
                }

                try { structureFileReader = new StreamReader(StructureFile); structureFileReader.Close(); }
                catch (Exception ex)
                {
                    MessageBoxMx.ShowError("Can't read file: " + Lex.Dq(StructureFile));
                    FileName.Focus();
                    return(DialogResult.Cancel);
                }

                keyField = KeyField.Text;             // get key, blank to use name in 1st line

                inputQueryCount = -1;                 // don't know how many queries unless we read the file (todo?)
            }

            tok = ResultsName.Text.Trim();             // name to store results under
            if (tok == "")
            {
                MessageBoxMx.ShowError("A name for the results must be provided.");
                ResultsName.Focus();
                return(DialogResult.Cancel);
            }

            if (SubStruct.Checked)
            {
                Psc.SearchType = StructureSearchType.Substructure;
            }
            else if (Full.Checked)
            {
                Psc.SearchType = StructureSearchType.FullStructure;
            }
            else if (Similarity.Checked)
            {
                Psc.SearchType = StructureSearchType.MolSim;
            }
            else
            {
                throw new Exception("Unrecognized search type");
            }

            // Write initial log entries

            SearchCount++;
            string logFileName = ClientDirs.DefaultMobiusUserDocumentsFolder + @"\Multistructure Search " + SearchCount + ".txt";

            if (!UIMisc.CanWriteFileToDefaultDir(logFileName))
            {
                return(DialogResult.Cancel);
            }
            LogStream = new StreamWriter(logFileName);

            if (ResultsUo == null)
            {
                ResultsUo = new UserObject(UserObjectType.Annotation);
            }
            ResultsUo.Name = tok;
            UserObjectTree.GetValidUserObjectTypeFolder(ResultsUo);

            DateTime startTime = DateTime.Now;

            WriteToLog("Multiple " + Psc.SearchType + " Search");
            WriteToLog("Databases: " + DatabasesToSearch.Text);
            WriteToLog("Date: " + startTime);
            if (fromList)
            {
                WriteToLog("Input List: " + SavedListUo.Name);
            }
            else
            {
                WriteToLog("Input Structure File: " + StructureFile);
            }
            WriteToLog("Output List: " + ResultsUo.Name);

            WriteToLog("Log File: " + logFileName);
            WriteToLog("");
            WriteToLog("Query, Match, Score");

            int              queryCount           = 0;
            int              matchAtLeastOneCount = 0;
            MoleculeMx       queryStructure       = null; // current structure being searched
            CidList          matchList            = new CidList();
            List <MatchData> matchData            = new List <MatchData>();

            if (FromFile.Checked)             // open SdFile as required
            {
                structureFileReader = new StreamReader(StructureFile);
            }

            // Search of structures one at a time

            while (true)
            {
                if (fromList)                 // get next structure from list
                {
                    if (listCidsRead >= cidList.Count)
                    {
                        break;
                    }
                    qid = cidList[listCidsRead].Cid;
                    listCidsRead++;
                    if (qid.Trim() == "")
                    {
                        continue;
                    }
                    if (qid.ToLower().IndexOf(".mol") > 0 || qid.ToLower().IndexOf(".skc") > 0)
                    {                     // file reference
                        if (!File.Exists(qid))
                        {
                            continue;
                        }
                        if (qid.ToLower().IndexOf(".mol") > 0)
                        {
                            queryStructure = MoleculeMx.ReadMolfile(qid);
                        }
                        else
                        {
                            queryStructure = MoleculeMx.ReadSketchFile(qid);
                        }
                    }

                    else
                    {
                        queryStructure = MoleculeUtil.SelectMoleculeForCid(qid);
                    }
                    if (queryStructure == null || queryStructure.AtomCount == 0)
                    {
                        continue;                                                                              // oops
                    }
                }

                else                 // get next structure from input file
                {
                    qid = null;

                    if (StructureFile.ToLower().EndsWith(".sdf"))
                    {
                        List <SdFileField> fList = SdFileDao.Read(structureFileReader);
                        if (fList == null)                         // end of sdFile
                        {
                            structureFileReader.Close();
                            break;
                        }
                        if (fList.Count == 0)
                        {
                            continue;
                        }

                        queryStructure = new MoleculeMx(MoleculeFormat.Molfile, fList[0].Data);
                        if (queryStructure == null || queryStructure.AtomCount == 0)
                        {
                            continue;
                        }

                        if (keyField != "")                         // key field specified?
                        {
                            qid = SdFileDao.GetDataField(fList, keyField);
                        }
                        else                         // get name from 1st line of molfile
                        {
                            string molFile = fList[0].Data;
                            int    i1      = molFile.IndexOf("\n");
                            if (i1 == 0)
                            {
                                qid = "";
                            }
                            else
                            {
                                qid = molFile.Substring(0, i1).Trim();
                            }
                        }
                        if (string.IsNullOrEmpty(qid))
                        {
                            qid = SdFileDao.GetDataField(fList, "compound_id");
                        }
                    }

                    else                     // assume smiles file
                    {
                        string smiles = structureFileReader.ReadLine();
                        if (smiles == null)                         // end of sdFile
                        {
                            structureFileReader.Close();
                            break;
                        }
                        smiles = smiles.Trim();
                        if (smiles.Length == 0)
                        {
                            continue;
                        }

                        int i1 = smiles.IndexOf(",");                         // get any preceeding queryId
                        if (i1 < 0)
                        {
                            i1 = smiles.IndexOf("\t");
                        }
                        if (i1 >= 0)
                        {
                            qid    = smiles.Substring(0, i1).Trim();
                            smiles = smiles.Substring(i1 + 1).Trim();
                        }

                        queryStructure = new MoleculeMx(MoleculeFormat.Smiles, smiles);
                        if (queryStructure == null || queryStructure.AtomCount == 0)
                        {
                            continue;
                        }
                    }

                    if (qid == null || qid.Trim() == "")
                    {
                        qid = (queryCount + 1).ToString();                                                      // be sure we have a query id
                    }
                }

                queryCount++;                 // count the query
                if (queryStructure == null || queryStructure.AtomCount == 0)
                {
                    WriteToLog("Error converting specific structure " + queryCount.ToString() + ", " + qid);
                    continue;
                }

                queryStructure.RemoveStructureCaption();                 // remove any Mobius-added caption
                Psc.Molecule = queryStructure;

                string msg =
                    "Searching Structure: " + queryCount.ToString();
                if (inputQueryCount > 0)
                {
                    msg += " of " + inputQueryCount.ToString();
                }
                msg += "\n" +
                       "Structures with one or more matches: " + matchAtLeastOneCount.ToString() + "\n" +
                       "Total Matches: " + matchList.Count.ToString();

                Progress.Show(msg);

                // Do the search over the list of databases

                for (int ti = 0; ti < tables.Count; ti++)
                {
                    mt = tables[ti];

                    q = new Query();                     // build basic query
                    //q.SingleStepExecution = true; // do in single step (doesn't currently return sim score)
                    q.ShowStereoComments = false;

                    qt = new QueryTable(mt);

                    q.AddQueryTable(qt);
                    qt.SelectKeyOnly();                     // start selecting desired cols

                    keyMc = mt.KeyMetaColumn;

                    structMc          = mt.FirstStructureMetaColumn;
                    structQc          = qt.GetQueryColumnByName(structMc.Name);
                    structQc.Selected = RetrieveStructures;

                    dbSetMc = mt.DatabaseListMetaColumn;
                    if (dbSetMc == null)
                    {
                        throw new Exception("\"Databases\" metacolumn not found for table: " + mt.Label);
                    }
                    QueryColumn dbSetQc = qt.GetQueryColumnByName(dbSetMc.Name);
                    dbSetQc.Selected = true;                     // select the database name
                    RootTable root = RootTable.GetFromTableName(mt.Name);
                    txt = " in (" + root.Label + ")";
                    dbSetQc.Criteria        = dbSetMc.Name + txt;
                    dbSetQc.CriteriaDisplay = txt;

                    simScoreMc = mt.SimilarityScoreMetaColumn;
                    simScoreQc = null;
                    if (simScoreMc != null)                     // get sim score if it exists
                    {
                        simScoreQc          = qt.GetQueryColumnByName(simScoreMc.Name);
                        simScoreQc.Selected = true;                         // return sim score
                    }

                    Psc.QueryColumn = structQc;
                    ParsedStructureCriteria psc2 = AdjustSearchForSmallWorldAsNeeded(Psc);
                    psc2.ConvertToQueryColumnCriteria(structQc);                     // format the QC for the structure search

                    DateTime t0 = DateTime.Now;

                    //QueryEngine qe = new QueryEngine();
                    //qe.NextRowsMin = 1000; // minimum number of rows to prefetch
                    //qe.NextRowsMax = -1; // maximum number of rows to prefetch
                    //qe.NextRowsMaxTime = 10000; // max time in milliseconds for next fetch
                    //qe.ExecuteQuery(q);

                    qm = new QueryManager();
                    try { dlgRslt = qm.ExecuteQuery(ref q); }
                    catch (Exception ex)
                    {
                        WriteToLog("Error searching structure: " + ex.Message + ", " + queryCount.ToString() + ", " + qid);
                        continue;
                    }

                    if (dlgRslt != DialogResult.OK)
                    {
                        return(dlgRslt);
                    }

                    double executeTime = TimeOfDay.Delta(ref t0);

                    int offset = qm.DataTableManager.KeyValueVoPos + 1;
                    //int offset = 0; // for QE
                    int keyPos = offset++;
                    int strPos = RetrieveStructures ? offset++ : -1;
                    int dbPos  = offset++;
                    int simPos = offset++;

                    int fetchCnt = 0;
                    while (true)
                    {
                        dr = qm.NextRow();
                        //dr = qe.NextRow(); // for Qe
                        if (dr == null)
                        {
                            break;
                        }

                        fetchCnt++;

                        if (fetchCnt == 1)
                        {
                            matchAtLeastOneCount++;                             // number of queries that have at least one match
                        }
                        MatchData md = new MatchData();
                        md.Qno = queryCount;
                        md.Qid = qid;
                        if (RetrieveStructures)
                        {
                            md.Qstr = "Chime=" + queryStructure.GetChimeString();
                        }

                        CompoundId cid = CompoundId.ConvertTo(dr[keyPos]);
                        md.Mid = cid.Value;

                        if (RetrieveStructures)
                        {
                            MoleculeMx ms = MoleculeMx.ConvertTo(dr[strPos]);
                            if (!NullValue.IsNull(ms))
                            {
                                md.Mstr = "Chime=" + ms.GetChimeString();
                            }
                        }

                        StringMx db = StringMx.ConvertTo(dr[dbPos]);
                        if (!NullValue.IsNull(db))
                        {
                            md.Db = db.Value;
                        }

                        if (Psc.SearchType == StructureSearchType.MolSim)
                        {
                            NumberMx nex = NumberMx.ConvertTo(dr[simPos]);
                            if (!NullValue.IsNull(nex))
                            {
                                md.Score = nex.Value;
                            }
                        }

                        if (matchList.Contains(cid.Value))                         // already have compound id as match for other query?
                        {
                            if (Psc.SearchType != StructureSearchType.MolSim)
                            {
                                continue;                                                             // if similarity search see if more similar
                            }
                            CidListElement le = matchList.Get(cid.Value);                             // reference current score
                            if (le.Tag > md.Score)
                            {
                                continue;                                         // only replace if more similar
                            }
                            matchList.Remove(le.Cid);                             // remove from list
                            for (int mi = 0; mi < matchData.Count; mi++)          // remove from data
                            {
                                if (matchData[mi].Mid == md.Mid)
                                {
                                    matchData.RemoveAt(mi);
                                    break;
                                }
                            }
                        }

                        matchList.Add(md.Mid);
                        matchList.Get(md.Mid).Tag = md.Score;      // keep score in list
                        matchData.Add(md);                         // add to results

                        txt = md.Qid + ", " + md.Mid + ", " + md.Score.ToString();
                        WriteToLog(txt);
                    }                     // Fetch result loop

                    double fetchTime = TimeOfDay.Delta(ref t0);
                }                 // DB loop

                if (Progress.CancelRequested)
                {
                    Progress.Hide();
                    MessageBoxMx.ShowError("Search cancelled.");
                    try { LogStream.Close(); } catch { }
                    return(DialogResult.Cancel);
                }
            }                                           // key loop

            CidListCommand.WriteCurrentList(matchList); // write the list of numbers

            UsageDao.LogEvent("MultipleStructSearch");

            txt =
                "=== Multiple structure search complete ===\r\n\r\n" +

                "Structures Searched: " + queryCount.ToString() + "\r\n";

            txt +=
                "Structures with one or more matches: " + matchAtLeastOneCount.ToString() + "\r\n" +
                "Total Matches: " + matchList.Count.ToString() + "\r\n";

            TimeSpan ts = DateTime.Now.Subtract(startTime);

            ts   = new TimeSpan(ts.Hours, ts.Minutes, ts.Seconds);
            txt += "Total Time: " + ts + "\r\n\r\n";

            WriteToLog("\r\n" + txt);
            try { LogStream.Close(); } catch { }

            if (matchList.Count == 0)
            {
                Progress.Hide();
                MessageBoxMx.ShowError("No matches have been found.");
                return(DialogResult.Cancel);
            }

            tok = "Matching compound ids";
            if (Psc.SearchType == StructureSearchType.MolSim)
            {
                tok = "Similar compound ids";
            }
            txt += tok + " have been written to the current list: " + ResultsUo.Name + "\n" +
                   "Log file written to: " + logFileName + "\n\n" +
                   "Do you want to view the match results?";

            DialogResult dRslt = MessageBoxMx.Show(txt, "Multiple Structure Search", MessageBoxButtons.YesNoCancel, MessageBoxIcon.Question);

            if (dRslt == DialogResult.Cancel)
            {
                return(DialogResult.Cancel);
            }

            else if (dRslt == DialogResult.No)             // show log
            {
                SystemUtil.StartProcess(logFileName);
                return(DialogResult.Cancel);
            }

            // Display results

            Progress.Show("Formatting results...");

            mt                = new MetaTable();
            mt.Name           = "MULTSTRUCTSEARCH_" + SearchCount;
            mt.Label          = "Multiple Structure Search " + SearchCount;
            mt.TableMap       = "Mobius.Tools.MultStructSearch";       // plugin id
            mt.MetaBrokerType = MetaBrokerType.NoSql;

            ColumnSelectionEnum structureColumnSelection = RetrieveStructures ? ColumnSelectionEnum.Selected : ColumnSelectionEnum.Unselected;

            keyMc       = keyMc.Clone();
            keyMc.Name  = "MatchingCid";
            keyMc.Label = "Matching Compound Id";
            mt.AddMetaColumn(keyMc);

            structMc                  = structMc.Clone();
            structMc.Name             = "MatchingStructure";
            structMc.Label            = "Matching Structure";
            structMc.InitialSelection = structureColumnSelection;
            mt.AddMetaColumn(structMc);

            dbSetMc      = dbSetMc.Clone();
            dbSetMc.Name = "Database";
            mt.AddMetaColumn(dbSetMc);
            //if (DatabasesToSearch.Text.Contains(","))
            dbSetMc.InitialSelection = ColumnSelectionEnum.Selected;

            mc = mt.AddMetaColumn("Molsimilarity", "Similarity Search Score", MetaColumnType.Number, ColumnSelectionEnum.Unselected, 10);
            if (Psc.SearchType == StructureSearchType.MolSim)
            {
                mc.InitialSelection = ColumnSelectionEnum.Selected;
            }

            mc = mt.AddMetaColumn("QueryNo", "Query Number", MetaColumnType.Integer);
            //mc = mt.AddMetaColumn("QueryMatchNo", "Query Match Number", MetaColumnType.Integer);

            mc = mt.AddMetaColumn("QueryId", "Query Id", MetaColumnType.String);
            mc = mt.AddMetaColumn("QueryStructure", "Query Structure", MetaColumnType.Structure);
            mc.InitialSelection = structureColumnSelection;

            q  = ToolHelper.InitEmbeddedDataToolQuery(mt);
            dt = q.ResultsDataTable as DataTableMx;

            for (int mi = 0; mi < matchData.Count; mi++)
            {
                MatchData md = matchData[mi];
                dr = dt.NewRow();
                dr[qt.Alias + ".MatchingCid"] = new CompoundId(md.Mid);
                if (RetrieveStructures)
                {
                    dr[qt.Alias + ".MatchingStructure"] = new MoleculeMx(MoleculeFormat.Chime, md.Mstr);
                }
                dr[qt.Alias + ".Database"] = new StringMx(md.Db);
                if (Psc.SearchType == StructureSearchType.MolSim)
                {
                    dr[qt.Alias + ".Molsimilarity"] = new NumberMx(md.Score);
                }
                dr[qt.Alias + ".QueryNo"] = new NumberMx(md.Qno);
                dr[qt.Alias + ".QueryId"] = new StringMx(md.Qid);
                if (RetrieveStructures)
                {
                    dr[qt.Alias + ".QueryStructure"] = new MoleculeMx(MoleculeFormat.Chime, md.Qstr);
                }

                dt.Rows.Add(dr);
            }

            ToolHelper.DisplayData(q, dt, true);

            Progress.Hide();
            return(DialogResult.OK);
        }