1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
|
//
// Writing molecules example5.cpp
#include <fstream>
#include <iostream>
#include <sstream>
#include <string>
#include <vector>
#include <GraphMol/GraphMol.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/FileParsers/MolWriters.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";
std::string sdf_file = file_root + "/data/5ht3ligs.sdf";
bool takeOwnership = true;
RDKit::SDMolSupplier mol_supplier( sdf_file , takeOwnership );
std::vector<RDKit::ROMOL_SPTR> mols;
while( !mol_supplier.atEnd() ) {
RDKit::ROMOL_SPTR mol( mol_supplier.next() );
if( mol ) {
mols.push_back( mol );
}
}
std::string pdb_file = file_root + "/data/5ht3ligs.pdb";
RDKit::PDBWriter pdb_writer( pdb_file );
for( std::size_t i = 0 , is = mols.size() ; i < is ; ++i ) {
pdb_writer.write( *mols[i] );
}
std::ostringstream oss;
// takeOwnership must be false for this, as we don't want the SDWriter trying
// to delete the std::ostringstream.
takeOwnership = false;
boost::shared_ptr<RDKit::SDWriter> sdf_writer( new RDKit::SDWriter( &oss , takeOwnership ) );
for( std::vector<RDKit::ROMOL_SPTR>::iterator it = mols.begin() ; it != mols.end() ; ++it ) {
sdf_writer->write( *(*it) );
}
std::cout << oss.str() << std::endl;
}
|
