cPubChemSearchWidget.h

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#ifndef _CPUBCHEMSEARCHWIDGET_H
#define _CPUBCHEMSEARCHWIDGET_H
 
#include <QWidget>
#include <QDesktopServices>
#include <QUrl>
#include <QFileInfo>
#include <QNetworkAccessManager>
#include <QNetworkRequest>
#include <QNetworkReply>
#include <QtConcurrent>
#include <QApplication>
#include <QThreadPool>
 
#include "core/utilities.h"
 
 
// forward declaration
class QTextBrowser;
class QVBoxLayout;
 
 
class cPubChemSearchWidget : public QWidget
{
    Q_OBJECT
 
public:
 
 
    cPubChemSearchWidget();
 
 
    ~cPubChemSearchWidget();
 
 
    void setHTML(string html);
 
 
    string getHTML();
 
 
    void closeEvent(QCloseEvent *event);
 
 
    void store(ofstream& os);
 
 
    void load(ifstream& is);
 
 
private:
 
    QVBoxLayout* layout;
    QTextBrowser* textbrowser;
    string htmlstring;
 
 
protected:
 
 
    void keyPressEvent(QKeyEvent *event);
 
 
};
 
 
struct cPubchemCIDReader {
 
    typedef string result_type;
 
 
    string getCIDList(const string& compound) {
        string url = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastformula/";
        url += compound;
        url += "/cids/txt";
 
        QNetworkAccessManager networkmanager;
        QNetworkRequest request(QUrl(url.c_str()));
        QNetworkReply *response = networkmanager.get(request);
 
        QEventLoop loop;
        QObject::connect(response, SIGNAL(finished()), &loop, SLOT(quit()));
        loop.exec();
 
        string cids = response->readAll().toStdString();
 
        stringstream errorstream;
        if (cids.empty()) {
            errorstream << "@ERROR" << endl;
            errorstream << "URL: " << url << endl;
            errorstream << "ERROR: " << response->errorString().toStdString() << endl;
            errorstream << endl;
        }
 
        response->deleteLater();
 
        if (cids.empty()) {
            return errorstream.str();
        }
 
        return cids;
    }
 
 
    void getCommaSeparatedCIDs(string& cids, string& reducedcids) {
        reducedcids.clear();
        if (cids.find("Status:") == string::npos) {
            istringstream inputstream(cids);
            string line;
            while (getline(inputstream, line)) {
                if (!reducedcids.empty()) {
                    reducedcids += ",";
                }
                reducedcids += line;
            }
        }
    }
 
 
    void attachVectorOfCIDs(string& cids, vector<string>& cidsvector) {
        if (cids.find("Status:") == string::npos) {
            istringstream inputstream(cids);
            string line;
            while (getline(inputstream, line)) {
                cidsvector.push_back(line);
            }
        }
    }
 
 
    int getNumberOfCIDs(string& cids) {
        int count = 0;
        if (cids.find("Status:") == string::npos) {
            istringstream inputstream(cids);
            string line;
            while (getline(inputstream, line)) {
                count++;
            }
        }
        else {
            if (cids.find("Status: 404") == string::npos) {
                // report error codes 500 (server error), 503 (server busy), etc.
                cout << cids << endl << endl;
            }
        }
 
        return count;
    }
 
 
    string operator()(const string& compound) {
        return getCIDList(compound);
    }
};
 
 
struct cPubchemNameReader {
 
    typedef string result_type;
 
 
    string getNameList(const string& cid) {
        bool usepost = true;
 
        string url = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/";
        if (!usepost) {
            url += cid + "/";
        }
        url += "synonyms/txt";
 
        if (!usepost) {
            // URL too long
            if (url.size() > 4000) {
                return "Status: 414";
            }
        }
 
        QNetworkAccessManager networkmanager;
        QNetworkRequest request(QUrl(url.c_str()));
        QNetworkReply *response;
        
        if (usepost) {
            QString body = "cid=";
            body += cid.c_str();
            request.setHeader(QNetworkRequest::ContentTypeHeader, "application/x-www-form-urlencoded");
            response = networkmanager.post(request, body.toUtf8());
        }
        else {
            response = networkmanager.get(request);
        }
 
        QEventLoop loop;
        QObject::connect(response, SIGNAL(finished()), &loop, SLOT(quit()));
        loop.exec();
 
        string names = response->readAll().toStdString();
 
        stringstream errorstream;
        if (names.empty()) {
            errorstream << "@ERROR" << endl;
            errorstream << "URL: " << url << endl;
            errorstream << "ERROR: " << response->errorString().toStdString() << endl;
            errorstream << endl;
        }
 
        response->deleteLater();
 
        if (names.empty()) {
            return errorstream.str();
        }
 
        return names;
    }
 
 
    void getReducedNames(string& names, set<string>& reducednames) {
        if (names.find("Status:") == string::npos) {
            istringstream inputstream(names);
            string line;
            while (getline(inputstream, line)) {
                if (line.find("SCHEMBL") == string::npos) {
                    reducednames.insert(line);
                }
            }
            if (reducednames.empty()) {
                reducednames.insert("This item has only SCHEMBL name(s).");
            }
        }
        else {
            if (names.find("Status: 404") == string::npos) {
                // report error codes 500 (server error), 503 (server busy), etc.
                cout << names << endl << endl;
            }
        }
    }
 
 
    string operator()(const string& cid) {
        if (cid.empty()) {
            return "";
        }
        return getNameList(cid);
    }
};
 
 
struct cRowItemInfo {
 
    int id;
 
 
    double theoreticalmz;
 
 
    double experimentalint;
 
 
    string iontype;
 
};
 
#endif