rdkit/Code/Demos/RDKit/Draw/demo.cpp

// $Id$
//
//  Copyright (C) 2009-2012 Greg Landrum
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#define USE_CAIRO 1

#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/MolDrawing/MolDrawing.h>
#include <GraphMol/MolDrawing/DrawingToSVG.h>
#ifdef USE_CAIRO
#include <GraphMol/MolDrawing/DrawingToCairo.h>
#endif

#include <RDGeneral/RDLog.h>
#include <vector>
#include <sstream>
#include <fstream>

using namespace RDKit;

std::string MolToSVG(const ROMol &mol) {
  std::vector<int> drawing = RDKit::Drawing::MolToDrawing(mol);
  std::string svg = RDKit::Drawing::DrawingToSVG(drawing);
  return svg;
}

#ifdef USE_CAIRO
void MolToCairo(const ROMol &mol, cairo_t *cr, int width, int height) {
  PRECONDITION(cr, "no context");
  PRECONDITION(width > 0 && height > 0, "bad dimensions");
  std::vector<int> drawing = RDKit::Drawing::MolToDrawing(mol);
  RDKit::Drawing::DrawingToCairo(drawing, cr, width, height);
}
#endif

void DrawDemo() {
  {
    RWMol *mol = SmilesToMol("c1c(C#N)cccc1C~C2CC2");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah.svg");
    ostr << svg << std::endl;
    delete mol;
  }
  {
    RWMol *mol =
        SmilesToMol("[Mg]c1c(C#N)cc(C(=O)NCc2sc([NH3+])c([NH3+])c2)cc1");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah3.svg");
    ostr << svg << std::endl;
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol(
        "[Mg]c1c(C#N)cc(C(=O)NCCCCCC(CCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCC)CCCCCC)"
        "CCCCCCCCCCCCCCCCCCCCCc2sc([NH3+])c([NH3+])c2)cc1");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah4.svg");
    ostr << svg << std::endl;
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("BrO");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah2.svg");
    ostr << svg << std::endl;
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("BrC(O)(Cl)N");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah5.svg");
    ostr << svg << std::endl;
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("[14NH2+]=[14NH2+]");
    std::string svg = MolToSVG(*mol);
    std::ofstream ostr("blah6.svg");
    ostr << svg << std::endl;
    delete mol;
  }

#ifdef USE_CAIRO
  {
    RWMol *mol =
        SmilesToMol("[Mg]c1c(C#N)cc(C(=O)NCc2sc([NH3+])c([NH3+])c2)cc1");
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 200, 200);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 200, 200);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol1.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("c1c[12cH]ccn1");
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol2.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1");
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol3.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("Nccc(CCO)n", 0, false);
    mol->updatePropertyCache();
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol4.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("N~ccc(CCO)n", 0, false);
    mol->updatePropertyCache();
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol5.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("BrO", 0, false);
    mol->updatePropertyCache();
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol6.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol(
        "[Mg]c1c(C#N)cc(C(=O)NCCCCCC(CCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCC)CCCCCC)"
        "CCCCCCCCCCCCCCCCCCCCCc2sc([NH3+])c([NH3+])c2)cc1");
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol7.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
  {
    RWMol *mol = SmilesToMol("[NH3+][NH3+]", 0, false);
    mol->updatePropertyCache();
    cairo_surface_t *surface =
        cairo_image_surface_create(CAIRO_FORMAT_ARGB32, 300, 300);
    cairo_t *cr = cairo_create(surface);
    MolToCairo(*mol, cr, 300, 300);

    cairo_destroy(cr);
    cairo_surface_write_to_png(surface, "mol8.png");
    cairo_surface_destroy(surface);
    delete mol;
  }
#endif
}

int main(int argc, char *argv[]) {
  RDLog::InitLogs();
  DrawDemo();
}