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6d1266615b
* Updated CMakeLists.txx * Updated all examples, extended some. * Added info about highlighting atoms. * Added info about annotation to python getting started. * Minor tweaks. * Minor tweaks. Can only examine the rst in GitHub. * Minor tweaks. Can only examine the rst in GitHub. * get doctests working * update an example image * Include the GettingStartedInC++ doc in the standard docs build * move the C++ docs after the python docs * update backwards incompatible changes doc Co-authored-by: David Cosgrove <david@cozchemix.co.uk> Co-authored-by: greg landrum <greg.landrum@gmail.com>
22 lines
674 B
C++
22 lines
674 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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std::shared_ptr<RDKit::ROMol> mol1( RDKit::SmilesToMol( "CCO" ) );
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std::cout << "Number of atoms : " << mol1->getNumAtoms() << std::endl;
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std::shared_ptr<RDKit::ROMol> mol2( RDKit::MolOps::addHs( *mol1 ) );
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std::cout << "Number of atoms : " << mol2->getNumAtoms() << std::endl;
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std::shared_ptr<RDKit::RWMol> 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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