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77078eac66
* this is a rough first pass, needs to be finished and is a strong argument for changing the names of some of the #defines that are currently used * rationalize the rest of the #defines add something to the release notes about this
37 lines
1.1 KiB
C++
37 lines
1.1 KiB
C++
//
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// Generating depictions - example13.cpp
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#include <fstream>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/Depictor/RDDepictor.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
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#ifdef RDK_BUILD_CAIRO_SUPPORT
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#include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
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#endif
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int main( int argc , char **argv ) {
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std::string file_root = getenv( "RDBASE" );
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file_root += "/Docs/Book";
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std::string sdf_file = file_root + "/data/cdk2.sdf";
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RDKit::ROMOL_SPTR mol1( RDKit::MolFileToMol( sdf_file ) );
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RDDepict::compute2DCoords( *mol1 );
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std::string svg_file = file_root + "/data/cdk_mol1.svg";
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std::ofstream outs( svg_file.c_str() );
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RDKit::MolDraw2DSVG svg_drawer(300, 300, outs);
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svg_drawer.drawMolecule( *mol1 );
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svg_drawer.finishDrawing();
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outs.close();
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#ifdef RDK_BUILD_CAIRO_SUPPORT
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RDKit::MolDraw2DCairo cairo_drawer(300, 300);
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cairo_drawer.drawMolecule(*mol1);
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cairo_drawer.finishDrawing();
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std::string png_file = file_root + "/data/cdk_mol1.png";
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cairo_drawer.writeDrawingText( png_file );
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#endif
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}
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