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