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20 lines
653 B
C++
20 lines
653 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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