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fcc2e226ff
* Start of GettingStartedInC++ documentation. * Changed GettingStartedInC++ from rst to markdown format. Added some more text. * Added Working with Molecules to GettingStartedInC++ * Expanded on behaviour of Kekulize wrt clearing aromatic flags on atoms and bonds. * Added section Modifying Molecules. * More plodding progress. * A load more documentation. * Undid change to global CMakeLists.txt * Minor editing of docs. * Changed examples so they use RDBASE to find test data rather than relative path. * Fixed use of -std=c++ in CMakeLists.txt. Extra waffling about memory. * Modifications to examples and documentation as requested. * Couple of minor changes. * Change to example11.cpp and associated text in docs.
38 lines
1.2 KiB
C++
38 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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int main( int argc , char **argv ) {
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RDKit::RWMOL_SPTR mol( new RDKit::RWMol( *RDKit::SmilesToMol( "c1nccc2n1ccc2" ) ) );
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RDDepict::compute2DCoords( *mol );
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RDDepict::compute2DCoords( *mol , static_cast<RDGeom::INT_POINT2D_MAP *>( 0 ) ,
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true );
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RDKit::ROMOL_SPTR templ( RDKit::SmilesToMol( "c1nccc2n1ccc2" ) );
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RDDepict::compute2DCoords( *templ );
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RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "c1cccc2ncn3cccc3c21" ) );
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RDKit::MatchVectType matchVect;
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if( RDKit::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( RDKit::MatchVectType::const_iterator mv = matchVect.begin() ;
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mv != matchVect.end() ; ++mv ) {
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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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