C++ (Cpp) RWMOL_SPTR_VECT::push_back Examples

Example #1

File: main.cpp Project: ASKCOS/rdkit

void test5() {
  // test working from SMILES
  std::cout << " ----------> Test5 " << std::endl;
  RWMol *m1 = SmilesToMol("[Xa]CC([Xb])CC", 0, 0);
  CHECK_INVARIANT(m1, "");
  markAttachmentPoints(m1, 'X');

  RWMOL_SPTR_VECT sidechains;
  sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)", 0, 0)));
  sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)C", 0, 0)));
  sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)CCC", 0, 0)));
  prepareSidechains(&sidechains, 'X');

  VECT_RWMOL_SPTR_VECT allSideChains;
  allSideChains.push_back(sidechains);
  allSideChains.push_back(sidechains);

  RWMOL_SPTR_VECT library;
  library = enumerateLibrary(m1, allSideChains, false);

  CHECK_INVARIANT(library.size() == 9, "");
  CHECK_INVARIANT(library[0]->getNumAtoms() == 10, "");
  CHECK_INVARIANT(library[1]->getNumAtoms() == 11, "");
  CHECK_INVARIANT(library[2]->getNumAtoms() == 13, "");
  CHECK_INVARIANT(library[3]->getNumAtoms() == 11, "");
  CHECK_INVARIANT(library[4]->getNumAtoms() == 12, "");
  CHECK_INVARIANT(library[5]->getNumAtoms() == 14, "");
  CHECK_INVARIANT(library[6]->getNumAtoms() == 13, "");
  CHECK_INVARIANT(library[7]->getNumAtoms() == 14, "");
  CHECK_INVARIANT(library[8]->getNumAtoms() == 16, "");

  library.clear();
  std::cout << " <---------- Done " << std::endl;
}