mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
fcc2e226ff
* Start of GettingStartedInC++ documentation. * Changed GettingStartedInC++ from rst to markdown format. Added some more text. * Added Working with Molecules to GettingStartedInC++ * Expanded on behaviour of Kekulize wrt clearing aromatic flags on atoms and bonds. * Added section Modifying Molecules. * More plodding progress. * A load more documentation. * Undid change to global CMakeLists.txt * Minor editing of docs. * Changed examples so they use RDBASE to find test data rather than relative path. * Fixed use of -std=c++ in CMakeLists.txt. Extra waffling about memory. * Modifications to examples and documentation as requested. * Couple of minor changes. * Change to example11.cpp and associated text in docs.
55 lines
1.8 KiB
C++
55 lines
1.8 KiB
C++
//
|
|
// 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]);
|
|
|
|
}
|