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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::string file_root = getenv( "RDBASE" );
file_root += "/Docs/Book";
std::string mol_file = file_root + "/data/input.mol";
RDKit::ROMOL_SPTR mol2( RDKit::MolFileToMol( mol_file ) );
try {
RDKit::ROMOL_SPTR mol3( RDKit::SmilesToMol( "CO(C)C" ) );
} catch( RDKit::MolSanitizeException &e ) {
// std::cout << e.what() << std::endl;
}
try {
RDKit::ROMOL_SPTR mol4( RDKit::SmilesToMol( "c1cc1" ) );
} catch( RDKit::MolSanitizeException &e ) {
// std::cout << e.what() << std::endl;
}
}
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