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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>
57 lines
1.9 KiB
C++
57 lines
1.9 KiB
C++
//
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// Working with molecules example7.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> mol( RDKit::SmilesToMol( "OC1C2C1CC2" ) );
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if( !mol->getRingInfo()->isInitialized() ) {
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RDKit::MolOps::findSSSR( *mol );
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}
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for( unsigned int i = 0; i < mol->getNumAtoms() ; ++i ) {
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const RDKit::Atom *atom = mol->getAtomWithIdx( i );
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std::cout << mol->getRingInfo()->numAtomRings( atom->getIdx() ) << " ";
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}
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std::cout << std::endl;
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for( unsigned int i = 0; i < mol->getNumBonds() ; ++i ) {
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const RDKit::Bond *bond = mol->getBondWithIdx( i );
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std::cout << mol->getRingInfo()->numBondRings( bond->getIdx() ) << " ";
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}
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std::cout << std::endl;
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const RDKit::Bond *bond = mol->getBondWithIdx( 1 );
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if( mol->getRingInfo()->numBondRings( bond->getIdx() )) {
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std::cout << "Bond " << bond->getIdx() << " is in a ring" << std::endl;;
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}
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std::cout << "Atom 2 is in ring of size 3 : "
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<< mol->getRingInfo()->isAtomInRingOfSize( 2 , 3 ) << std::endl;
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std::cout << "Atom 2 is in ring of size 4 : "
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<< mol->getRingInfo()->isAtomInRingOfSize( 2 , 4 ) << std::endl;
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std::cout << "Atom 2 is in ring of size 5 : "
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<< mol->getRingInfo()->isAtomInRingOfSize( 2 , 5 ) << std::endl;
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std::cout << "Bond 1 is in ring of size 3 : "
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<< mol->getRingInfo()->isBondInRingOfSize( 1 , 3 ) << std::endl;
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std::cout << "Atom 1 is in ring of size 5 : "
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<< mol->getRingInfo()->isAtomInRingOfSize( 1 , 5 ) << std::endl;
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RDKit::VECT_INT_VECT rings;
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RDKit::MolOps::symmetrizeSSSR( *mol , rings );
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std::cout << "Number of symmetric SSSR rings : " << rings.size() << std::endl;
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for( auto ring: rings ) {
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for( auto ringat: ring ) {
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std::cout << ringat << " ";
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}
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std::cout << std::endl;
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}
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std::cout << "Number of SSSR rings : " << RDKit::MolOps::findSSSR( *mol ) << std::endl;
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}
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