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//
// Generating depictions - example10.cpp
#include <iostream>
#include <Geometry/point.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/GraphMol.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/Substruct/SubstructMatch.h>
using namespace RDKit;
int main(int argc, char **argv) {
auto mol = "c1nccc2n1ccc2"_smiles;
RDDepict::compute2DCoords(*mol);
#ifdef RDK_BUILD_COORDGEN_SUPPORT
RDDepict::preferCoordGen = true;
#else
std::cout << "CoordGen support not available" << std::endl;
#endif
RDDepict::compute2DCoords(*mol, nullptr, true);
std::shared_ptr<RDKit::ROMol> templ(RDKit::SmilesToMol("c1nccc2n1ccc2"));
RDDepict::compute2DCoords(*templ);
std::shared_ptr<RDKit::ROMol> mol1(RDKit::SmilesToMol("c1cccc2ncn3cccc3c21"));
MatchVectType matchVect;
if (SubstructMatch(*mol1, *templ, matchVect)) {
RDKit::Conformer &conf = templ->getConformer();
RDGeom::INT_POINT2D_MAP coordMap;
for (auto mv : matchVect) {
RDGeom::Point3D pt3 = conf.getAtomPos(mv.first);
RDGeom::Point2D pt2(pt3.x, pt3.y);
coordMap[mv.second] = pt2;
}
RDDepict::compute2DCoords(*mol1, &coordMap);
}
}
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