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fcc2e226ff
* Start of GettingStartedInC++ documentation. * Changed GettingStartedInC++ from rst to markdown format. Added some more text. * Added Working with Molecules to GettingStartedInC++ * Expanded on behaviour of Kekulize wrt clearing aromatic flags on atoms and bonds. * Added section Modifying Molecules. * More plodding progress. * A load more documentation. * Undid change to global CMakeLists.txt * Minor editing of docs. * Changed examples so they use RDBASE to find test data rather than relative path. * Fixed use of -std=c++ in CMakeLists.txt. Extra waffling about memory. * Modifications to examples and documentation as requested. * Couple of minor changes. * Change to example11.cpp and associated text in docs.
37 lines
1.0 KiB
C++
37 lines
1.0 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_CAIRO_BUILD
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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_CAIRO_BUILD
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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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