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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>
int main( int argc , char **argv ) {
RDKit::RWMOL_SPTR mol( new RDKit::RWMol( *RDKit::SmilesToMol( "c1nccc2n1ccc2" ) ) );
RDDepict::compute2DCoords( *mol );
RDDepict::compute2DCoords( *mol , static_cast<RDGeom::INT_POINT2D_MAP *>( 0 ) ,
true );
RDKit::ROMOL_SPTR templ( RDKit::SmilesToMol( "c1nccc2n1ccc2" ) );
RDDepict::compute2DCoords( *templ );
RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "c1cccc2ncn3cccc3c21" ) );
RDKit::MatchVectType matchVect;
if( RDKit::SubstructMatch( *mol1 , *templ , matchVect ) ) {
RDKit::Conformer &conf = templ->getConformer();
RDGeom::INT_POINT2D_MAP coordMap;
for( RDKit::MatchVectType::const_iterator mv = matchVect.begin() ;
mv != matchVect.end() ; ++mv ) {
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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