I’m new to C++ RDKit. How do I perform functions on elements of
std::vector<boost::shared_ptr<RDKit::ROMol> > object? I’m struggle to unpack
it (see highlighted sections below).
P.S. This is simply cut and pasted from the documentation with on addition:
MolToSmiles()
Thank you, Jarod
std::string smi="[O:1]>>[N:1]";
RDKit::ChemicalReaction *rxn = RDKit::RxnSmartsToChemicalReaction(smi);
rxn->initReactantMatchers();
RDKit::MOL_SPTR_VECT reacts;
reacts.clear();
smi = "OCO";
RDKit::ROMol *mol = RDKit::SmilesToMol(smi);
reacts.push_back(RDKit::ROMOL_SPTR(mol));
std::vector<RDKit::MOL_SPTR_VECT> prods;
prods = rxn->runReactants(reacts);
// here prods has two entries, because there are two Os in the
// reactant.
for( auto & mol: prods ) {
std::cout << RDKit::MolToSmiles(mol) << std::endl;
}
reacts[0]->getAtomWithIdx(0)->setProp(RDKit::common_properties::_protected,1);
prods = rxn->runReactants(reacts);
// here prods only has one entry, the reaction at atom 0
// has been blocked by the _protected property
test.cpp: In function ‘int main()’:
test.cpp:37:36: error: no matching function for call to
‘MolToSmiles(std::vector<boost::shared_ptr<RDKit::ROMol> >&)’
37 | std::cout << RDKit::MolToSmiles(mol) << std::endl;
| ~~~~~~~~~~~~~~~~~~^~~~~
In file included from test.cpp:5:
/opt/rdkit-Release_2022_09_2/Code/GraphMol/SmilesParse/SmilesWrite.h:96:38:
note: candidate: ‘std::string RDKit::MolToSmiles(const ROMol&, const SmilesWri
teParams&)’
96 | RDKIT_SMILESPARSE_EXPORT std::string MolToSmiles(
| ^~~~~~~~~~~
/opt/rdkit-Release_2022_09_2/Code/GraphMol/SmilesParse/SmilesWrite.h:96:38:
note: candidate expects 2 arguments, 1 provided
/opt/rdkit-Release_2022_09_2/Code/GraphMol/SmilesParse/SmilesWrite.h:116:20:
note: candidate: ‘std::string RDKit::MolToSmiles(const ROMol&, bool, bool, in
t, bool, bool, bool, bool)’
116 | inline std::string MolToSmiles(const ROMol &mol, bool doIsomericSmiles
= true,
| ^~~~~~~~~~~
/opt/rdkit-Release_2022_09_2/Code/GraphMol/SmilesParse/SmilesWrite.h:116:45:
note: no known conversion for argument 1 from ‘std::vector<boost::shared_pt
r<RDKit::ROMol> >’ to ‘const RDKit::ROMol&’
116 | inline std::string MolToSmiles(const ROMol &mol, bool doIsomericSmiles
= true,
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