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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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}
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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)
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<< std::endl;
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}
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