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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>
33 lines
1.4 KiB
C++
33 lines
1.4 KiB
C++
//
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// Modifying molecules example9.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::RWMol> mol( new RDKit::RWMol( *RDKit::SmilesToMol( "c1ccccc1" ) ) );
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std::cout << "Order : " << mol->getBondWithIdx( 0 )->getBondType() << std::endl;
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std::cout << "Aromatic : " << mol->getBondWithIdx( 0 )->getIsAromatic() << std::endl;
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RDKit::MolOps::Kekulize( *mol );
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std::cout << "After default Kekulize : Order : " << mol->getBondWithIdx( 0 )->getBondType() << std::endl;
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std::cout << "After default Kekulize : Aromatic : " << mol->getBondWithIdx( 0 )->getIsAromatic() << std::endl;
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std::shared_ptr<RDKit::RWMol> mol1( new RDKit::RWMol( *RDKit::SmilesToMol( "c1ccccc1" ) ) );
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RDKit::MolOps::Kekulize( *mol1 , false );
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std::cout << "After Kekulize, markAtomsBonds false : Aromatic : " << mol1->getBondWithIdx( 0 )->getIsAromatic() << std::endl;
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std::shared_ptr<RDKit::RWMol> mol2( new RDKit::RWMol( *RDKit::SmilesToMol( "c1ccccc1" ) ) );
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RDKit::MolOps::Kekulize( *mol2 , true );
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std::cout << "After Kekulize, markAtomsBonds true : Aromatic : " << mol2->getBondWithIdx( 0 )->getIsAromatic() << std::endl;
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RDKit::MolOps::sanitizeMol( *mol );
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std::cout << "Order : " << mol->getBondWithIdx( 0 )->getBondType() << std::endl;
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std::cout << "Aromatic : " << mol->getBondWithIdx( 0 )->getIsAromatic() << std::endl;
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}
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