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40 lines
1.5 KiB
C++
40 lines
1.5 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(
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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()
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<< std::endl;
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RDKit::MolOps::Kekulize(*mol);
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std::cout << "After default Kekulize : Order : "
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<< mol->getBondWithIdx(0)->getBondType() << std::endl;
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std::cout << "After default Kekulize : Aromatic : "
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<< mol->getBondWithIdx(0)->getIsAromatic() << std::endl;
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std::shared_ptr<RDKit::RWMol> mol1(
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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 : "
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<< mol1->getBondWithIdx(0)->getIsAromatic() << std::endl;
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std::shared_ptr<RDKit::RWMol> mol2(
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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 : "
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<< 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()
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<< std::endl;
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}
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