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75 lines
2.2 KiB
C++
75 lines
2.2 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/SmilesParse/SmilesParse.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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using namespace RDKit;
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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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std::shared_ptr<ROMol> mol1(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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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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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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// drawing multiple molecules to a grid
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{
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std::string base_smi("c1ccccc1");
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std::vector<std::string> extras = {"F", "Cl", "Br", "OC", "C(=O)O"};
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std::vector<ROMol *> mols;
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for (auto extra : extras) {
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mols.push_back(SmilesToMol(base_smi + extra));
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}
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MolDraw2DSVG drawer(750, 400, 250, 200);
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drawer.drawMolecules(mols);
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drawer.finishDrawing();
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std::ofstream grids(file_root + "/data/example_13_grid.svg");
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grids << drawer.getDrawingText();
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grids.flush();
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grids.close();
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for (auto mol : mols) {
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delete mol;
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}
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}
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// adding annotation to the molecule
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{
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auto m1 = "Cl[C@H](F)NC\\C=C\\C"_smiles;
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MolDraw2DSVG drawer(250, 200);
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m1->getAtomWithIdx(2)->setProp(common_properties::atomNote, "foo");
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m1->getBondWithIdx(0)->setProp(common_properties::bondNote, "bar");
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drawer.drawOptions().addAtomIndices = true;
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drawer.drawOptions().addStereoAnnotation = true;
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drawer.drawMolecule(*m1);
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drawer.finishDrawing();
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std::string text = drawer.getDrawingText();
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std::ofstream outs(file_root + "/images/example_13_note.svg");
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outs << text;
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outs.flush();
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}
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}
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