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//
// Reading molecules - example2.cpp
#include <fstream>
#include <iostream>
#include <string>
#include <GraphMol/GraphMol.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <boost/iostreams/device/file.hpp>
#include <boost/iostreams/filtering_stream.hpp>
#include <boost/iostreams/filter/gzip.hpp>
#include <boost/iostreams/stream.hpp>
int main( int argc , char **argv ) {
std::string file_root = getenv( "RDBASE" );
file_root += "/Docs/Book";
RDKit::ROMOL_SPTR mol;
std::string sdf_file = file_root + "/data/5ht3ligs.sdf";
bool takeOwnership = true;
RDKit::SDMolSupplier mol_supplier( sdf_file , takeOwnership );
while( !mol_supplier.atEnd() ) {
mol.reset( mol_supplier.next() );
std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
}
for( int i = int( mol_supplier.length() ) - 1 ; i >= 0 ; --i ) {
RDKit::ROMOL_SPTR mol( mol_supplier[i] );
if( mol ) {
std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
}
}
boost::iostreams::filtering_istream ins;
ins.push( boost::iostreams::gzip_decompressor() );
std::string comp_sdf_file = file_root + "/data/actives_5ht3.sdf.gz";
ins.push( boost::iostreams::file_source( comp_sdf_file ) );
// takeOwnership must be false for this, as we don't want the SDWriter trying
// to delete the boost::iostream
takeOwnership = false;
RDKit::ForwardSDMolSupplier forward_supplier( &ins , takeOwnership );
while( !forward_supplier.atEnd() ) {
mol.reset( forward_supplier.next() );
if( mol ) {
std::cout << mol->getProp<std::string>( "_Name" ) << " has " << mol->getNumAtoms() << " atoms." << std::endl;
}
}
// This is not allowed, and will give a compiler error:
// mol.reset(forward_supplier[1]);
}
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