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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.
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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RDKit::RWMOL_SPTR 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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RDKit::RWMOL_SPTR 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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RDKit::RWMOL_SPTR 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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