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// $Id$
//
// 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() {
#if 1
{
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;
}
#endif
#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();
}
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