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//
// Writing molecules - example4.cpp
#include <fstream>
#include <iostream>
#include <string>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/GraphMol.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/DistGeomHelpers/Embedder.h>
#include <GraphMol/ForceFieldHelpers/MMFF/MMFF.h>
int main( int argc , char **argv ) {
RDKit::ROMOL_SPTR mol1( RDKit::SmilesToMol( "C1CCC1" ) );
std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl;
mol1->setProp( "_Name" , "cyclobutane" );
std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl;
RDDepict::compute2DCoords( *mol1 );
std::cout << RDKit::MolToMolBlock( *mol1 ) << std::endl;
RDKit::ROMOL_SPTR mol2( RDKit::SmilesToMol( "C1CCC1" ) );
mol2->setProp( "_Name" , "cyclobutane3D" );
RDKit::DGeomHelpers::EmbedMolecule( *mol2 );
RDKit::MMFF::MMFFOptimizeMolecule( *mol2 , 1000 , "MMFF94s" );
std::cout << RDKit::MolToMolBlock( *mol2 ) << std::endl;
RDKit::ROMOL_SPTR mol3( RDKit::MolOps::addHs( *mol2 ) );
RDKit::MMFF::MMFFOptimizeMolecule( *mol3 , 1000 , "MMFF94s" );
std::cout << RDKit::MolToMolBlock( *mol3 ) << std::endl;
RDKit::RWMOL_SPTR mol4( new RDKit::RWMol( *mol3 ) );
RDKit::MolOps::addHs( *mol4 );
RDKit::ROMOL_SPTR mol3sp( RDKit::MolOps::addHs( *mol2 ) );
mol3sp->setProp( "_Name" , "cyclobutaneSP" );
RDKit::MMFF::MMFFOptimizeMolecule( *mol3sp , 1000 , "MMFF94s" );
std::cout << RDKit::MolToMolBlock( *mol3sp ) << std::endl;
RDKit::ROMOL_SPTR mol5( RDKit::MolOps::removeHs( *mol3 ) );
RDKit::MolOps::removeHs( *mol4 );
std::string file_root = getenv( "RDBASE" );
file_root += "/Docs/Book";
std::string mol_file = file_root + "/data/foo.mol";
std::ofstream ofs( mol_file.c_str() );
ofs << RDKit::MolToMolBlock( *mol5 );
}
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