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//
// Generating depictions - example13.cpp
#include <fstream>
#include <GraphMol/GraphMol.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
#ifdef RDK_BUILD_CAIRO_SUPPORT
#include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
#endif
using namespace RDKit;
int main(int argc, char **argv) {
std::string file_root = getenv("RDBASE");
file_root += "/Docs/Book";
std::string sdf_file = file_root + "/data/cdk2.sdf";
std::shared_ptr<ROMol> mol1(MolFileToMol(sdf_file));
RDDepict::compute2DCoords(*mol1);
std::string svg_file = file_root + "/data/cdk_mol1.svg";
std::ofstream outs(svg_file.c_str());
MolDraw2DSVG svg_drawer(300, 300, outs);
svg_drawer.drawMolecule(*mol1);
svg_drawer.finishDrawing();
outs.close();
#ifdef RDK_BUILD_CAIRO_SUPPORT
MolDraw2DCairo cairo_drawer(300, 300);
cairo_drawer.drawMolecule(*mol1);
cairo_drawer.finishDrawing();
std::string png_file = file_root + "/data/cdk_mol1.png";
cairo_drawer.writeDrawingText(png_file);
#endif
// drawing multiple molecules to a grid
{
std::string base_smi("c1ccccc1");
std::vector<std::string> extras = {"F", "Cl", "Br", "OC", "C(=O)O"};
std::vector<ROMol *> mols;
for (auto extra : extras) {
mols.push_back(SmilesToMol(base_smi + extra));
}
MolDraw2DSVG drawer(750, 400, 250, 200);
drawer.drawMolecules(mols);
drawer.finishDrawing();
std::ofstream grids(file_root + "/data/example_13_grid.svg");
grids << drawer.getDrawingText();
grids.flush();
grids.close();
for (auto mol : mols) {
delete mol;
}
}
// adding annotation to the molecule
{
auto m1 = "Cl[C@H](F)NC\\C=C\\C"_smiles;
MolDraw2DSVG drawer(250, 200);
m1->getAtomWithIdx(2)->setProp(common_properties::atomNote, "foo");
m1->getBondWithIdx(0)->setProp(common_properties::bondNote, "bar");
drawer.drawOptions().addAtomIndices = true;
drawer.drawOptions().addStereoAnnotation = true;
drawer.drawMolecule(*m1);
drawer.finishDrawing();
std::string text = drawer.getDrawingText();
std::ofstream outs(file_root + "/images/example_13_note.svg");
outs << text;
outs.flush();
}
}
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