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270 lines
7.3 KiB
C++
270 lines
7.3 KiB
C++
//
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// Copyright (C) 2015 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/utils.h>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/RDLog.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/Depictor/RDDepictor.h>
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#include <GraphMol/FileParsers/MolFileStereochem.h>
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#include <GraphMol/MolDraw2D/MolDraw2D.h>
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#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
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#include <iostream>
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#include <fstream>
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#include <sstream>
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using namespace RDKit;
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void test1(){
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{
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std::string smiles="CO[C@@H](O)C1=C(O[C@H](F)Cl)C=C1ONNC[NH3+]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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std::ofstream outs("test1_1.svg");
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MolDraw2DSVG drawer(300,300,outs);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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{
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std::string smiles="Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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std::ofstream outs("test1_2.svg");
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MolDraw2DSVG drawer(300,300,outs);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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{
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std::string smiles="Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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std::ofstream outs("test1_3.svg");
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MolDraw2DSVG drawer(300,300,outs);
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std::vector<int> highlights;
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highlights.push_back(0);
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highlights.push_back(4);
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highlights.push_back(5);
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drawer.drawMolecule(*m,&highlights);
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drawer.finishDrawing();
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outs.flush();
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delete m;
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}
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}
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#ifdef RDK_CAIRO_BUILD
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#include <cairo.h>
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#include "MolDraw2DCairo.h"
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void test2(){
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{
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std::string smiles="CO[C@@H](O)C1=C(O[C@H](F)Cl)C=C1ONNC[NH3+]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, "test2_1.png");
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cairo_surface_destroy (surface);
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delete m;
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}
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{
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std::string smiles="Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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drawer.drawMolecule(*m);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, "test2_2.png");
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cairo_surface_destroy (surface);
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delete m;
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}
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{
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std::string smiles="Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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std::vector<int> highlights;
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highlights.push_back(0);
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highlights.push_back(4);
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highlights.push_back(5);
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drawer.drawMolecule(*m,&highlights);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, "test2_3.png");
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cairo_surface_destroy (surface);
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delete m;
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}
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}
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#else // RDK_CAIRO_BUILD
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void test2(){
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}
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#endif
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void test3(){
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{
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std::string smiles="C1CC1CC1ON1";
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std::string nameBase="test3_1";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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static const int ha[] = {0,3,4,5};
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std::vector<int> highlight_atoms(ha, ha+sizeof(ha)/sizeof(int));
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std::map<int,std::string> atomLabels;
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atomLabels[2]="C1";
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atomLabels[1]="a<sub>3</sub><sup>4</sup>";
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#ifdef RDK_CAIRO_BUILD
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{
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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drawer.drawOptions().atomLabels = &atomLabels;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, (nameBase+".png").c_str());
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cairo_surface_destroy (surface);
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}
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#endif
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{
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std::ofstream outs((nameBase+".svg").c_str());
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MolDraw2DSVG drawer(300,300,outs);
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drawer.drawOptions().atomLabels = &atomLabels;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles="C1CC1CC1ON1";
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std::string nameBase="test3_2";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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static const int ha[] = {0,3,4,5};
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std::vector<int> highlight_atoms(ha, ha+sizeof(ha)/sizeof(int));
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#ifdef RDK_CAIRO_BUILD
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{
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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drawer.drawOptions().circleAtoms=false;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, (nameBase+".png").c_str());
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cairo_surface_destroy (surface);
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}
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#endif
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{
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std::ofstream outs((nameBase+".svg").c_str());
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MolDraw2DSVG drawer(300,300,outs);
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drawer.drawOptions().circleAtoms=false;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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{
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std::string smiles="Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]";
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std::string nameBase="test3_3";
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ROMol *m = SmilesToMol(smiles);
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TEST_ASSERT(m);
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RDDepict::compute2DCoords(*m);
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WedgeMolBonds(*m,&(m->getConformer()));
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static const int ha[] = {11,12,13,14,15,16};
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std::vector<int> highlight_atoms(ha, ha+sizeof(ha)/sizeof(int));
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#ifdef RDK_CAIRO_BUILD
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{
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cairo_surface_t *surface =
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cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
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cairo_t *cr = cairo_create (surface);
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MolDraw2DCairo drawer(300,300,cr);
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drawer.drawOptions().circleAtoms=true;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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cairo_destroy (cr);
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cairo_surface_write_to_png (surface, (nameBase+".png").c_str());
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cairo_surface_destroy (surface);
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}
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#endif
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{
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std::ofstream outs((nameBase+".svg").c_str());
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MolDraw2DSVG drawer(300,300,outs);
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drawer.drawOptions().circleAtoms=true;
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drawer.drawMolecule(*m,&highlight_atoms);
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drawer.finishDrawing();
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outs.flush();
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}
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delete m;
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}
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}
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int main(){
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RDLog::InitLogs();
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test1();
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test2();
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test3();
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}
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