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//
// Reading molecules - example1.cpp
#include <iostream>
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/FileParsers.h>
int main(int argc, char **argv) {
RDKit::ROMol *mol1 = RDKit::SmilesToMol("Cc1ccccc1");
std::cout << "Number of atoms " << mol1->getNumAtoms() << std::endl;
using namespace RDKit;
auto mol = "C[C@H](F)c1ccc(C#N)cc1"_smiles;
std::cout << "Number of atoms : " << mol->getNumAtoms() << std::endl;
std::string file_root = getenv("RDBASE");
file_root += "/Docs/Book";
std::string mol_file = file_root + "/data/input.mol";
std::shared_ptr<ROMol> mol2(RDKit::MolFileToMol(mol_file));
try {
std::shared_ptr<ROMol> mol3(RDKit::SmilesToMol("CO(C)C"));
} catch (RDKit::MolSanitizeException &e) {
std::cout << e.what() << std::endl;
}
try {
std::unique_ptr<ROMol> mol4(RDKit::SmilesToMol("c1cc1"));
} catch (RDKit::MolSanitizeException &e) {
std::cout << e.what() << std::endl;
}
}
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