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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";
std::unique_ptr<RDKit::ROMol> 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) {
std::unique_ptr<RDKit::ROMol> 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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