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52 lines
1.4 KiB
C++
52 lines
1.4 KiB
C++
//
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// Writing molecules example5.cpp
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#include <fstream>
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#include <iostream>
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#include <sstream>
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#include <string>
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#include <vector>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/MolWriters.h>
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#include <boost/iostreams/device/file.hpp>
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#include <boost/iostreams/filtering_stream.hpp>
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#include <boost/iostreams/filter/gzip.hpp>
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#include <boost/iostreams/stream.hpp>
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int main(int argc, char **argv) {
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std::string file_root = getenv("RDBASE");
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file_root += "/Docs/Book";
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std::string sdf_file = file_root + "/data/5ht3ligs.sdf";
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bool takeOwnership = true;
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RDKit::SDMolSupplier mol_supplier(sdf_file, takeOwnership);
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std::vector<std::shared_ptr<RDKit::ROMol>> mols;
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while (!mol_supplier.atEnd()) {
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std::shared_ptr<RDKit::ROMol> mol(mol_supplier.next());
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if (mol) {
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mols.push_back(mol);
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}
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}
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std::string pdb_file = file_root + "/data/5ht3ligs.pdb";
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RDKit::PDBWriter pdb_writer(pdb_file);
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for (std::size_t i = 0, is = mols.size(); i < is; ++i) {
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pdb_writer.write(*mols[i]);
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}
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std::ostringstream oss;
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// takeOwnership must be false for this, as we don't want the SDWriter trying
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// to delete the std::ostringstream.
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takeOwnership = false;
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boost::shared_ptr<RDKit::SDWriter> sdf_writer(
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new RDKit::SDWriter(&oss, takeOwnership));
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for (auto mol : mols) {
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sdf_writer->write(*mol);
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}
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std::cout << oss.str() << std::endl;
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}
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