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* 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.
22 lines
638 B
C++
22 lines
638 B
C++
//
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// Modifying molecules example8.cpp
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#include <iostream>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/MolOps.h>
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int main( int argc , char **argv ) {
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RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "CCO" ) );
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std::cout << "Number of atoms : " << mol1->getNumAtoms() << std::endl;
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RDKit::ROMOL_SPTR mol2( RDKit::MolOps::addHs( *mol1 ) );
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std::cout << "Number of atoms : " << mol2->getNumAtoms() << std::endl;
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RDKit::RWMOL_SPTR mol3( new RDKit::RWMol( *mol2 ) );
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RDKit::MolOps::removeHs( *mol3 );
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std::cout << "Number of atoms : " << mol3->getNumAtoms() << std::endl;
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}
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