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//
// 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<std::shared_ptr<RDKit::ROMol>> mols;
while (!mol_supplier.atEnd()) {
std::shared_ptr<RDKit::ROMol> 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 (auto mol : mols) {
sdf_writer->write(*mol);
}
std::cout << oss.str() << std::endl;
}
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