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// Copyright (C) 2018 Lorton
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#define NO_IMPORT_ARRAY
#include <RDBoost/python.h>
#include <string>
#include <fstream>
// ours
#include <RDGeneral/BadFileException.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/RDKitBase.h>
#include <RDBoost/python_streambuf.h>
#include <RDBoost/iterator_next.h>
#include <maeparser/Reader.hpp>
#include "MolSupplier.h"
namespace python = boost::python;
using boost_adaptbx::python::streambuf;
namespace {
class LocalMaeMolSupplier : public RDKit::MaeMolSupplier {
public:
LocalMaeMolSupplier(python::object &input, bool sanitize, bool removeHs) {
// FIX: minor leak here
auto *sb = new streambuf(input);
dp_inStream = new streambuf::istream(*sb);
df_owner = true;
df_sanitize = sanitize;
df_removeHs = removeHs;
d_reader.reset(new schrodinger::mae::Reader(*dp_inStream));
d_next_struct = d_reader->next("f_m_ct");
POSTCONDITION(dp_inStream, "bad instream");
}
LocalMaeMolSupplier(streambuf &input, bool sanitize, bool removeHs) {
dp_inStream = new streambuf::istream(input);
df_owner = true;
df_sanitize = sanitize;
df_removeHs = removeHs;
d_reader.reset(new schrodinger::mae::Reader(*dp_inStream));
d_next_struct = d_reader->next("f_m_ct");
POSTCONDITION(dp_inStream, "bad instream");
}
LocalMaeMolSupplier(const std::string &fname, bool sanitize = true,
bool removeHs = true)
{
df_owner = true;
auto *ifs = new std::ifstream(fname.c_str(), std::ios_base::binary);
if (!ifs || !(*ifs) || ifs->bad()) {
std::ostringstream errout;
errout << "Bad input file " << fname;
throw RDKit::BadFileException(errout.str());
}
dp_inStream = (std::istream *)ifs;
df_sanitize = sanitize;
df_removeHs = removeHs;
d_reader.reset(new schrodinger::mae::Reader(*ifs));
d_next_struct = d_reader->next("f_m_ct");
POSTCONDITION(dp_inStream, "bad instream");
};
};
LocalMaeMolSupplier *FwdMolSupplIter(LocalMaeMolSupplier *self) {
return self;
}
}
namespace RDKit {
std::string maeMolSupplierClassDoc =
"A class which supplies molecules from file-like object containing Maestro data.\n\
\n\
Usage examples:\n\
\n\
1) Lazy evaluation: the molecules are not constructed until we ask for them:\n\
>>> suppl = MaeMolSupplier(file('in.mae'))\n\
>>> for mol in suppl:\n\
... if mol is not None: mol.GetNumAtoms()\n\
\n\
2) we can also read from compressed files: \n\
>>> import gzip\n\
>>> suppl = MaeMolSupplier(gzip.open('in.maegz'))\n\
>>> for mol in suppl:\n \
... if mol is not None: print mol.GetNumAtoms()\n\
\n\
Properties in the Maestro file are used to set properties on each molecule.\n\
The properties are accessible using the mol.GetProp(propName) method.\n\
\n";
struct maemolsup_wrap {
static void wrap() {
python::class_<LocalMaeMolSupplier, boost::noncopyable>(
"MaeMolSupplier", maeMolSupplierClassDoc.c_str(), python::no_init)
.def(python::init<python::object &, bool, bool>(
(python::arg("fileobj"), python::arg("sanitize") = true,
python::arg("removeHs") = true
))[python::with_custodian_and_ward_postcall<0, 2>()])
.def(python::init<streambuf &, bool, bool>(
(python::arg("streambuf"), python::arg("sanitize") = true,
python::arg("removeHs") = true
))[python::with_custodian_and_ward_postcall<0, 2>()])
.def(python::init<std::string, bool, bool>(
(python::arg("filename"), python::arg("sanitize") = true,
python::arg("removeHs") = true
)))
.def(NEXT_METHOD,
(ROMol * (*)(LocalMaeMolSupplier *)) & MolSupplNext,
"Returns the next molecule in the file. Raises _StopIteration_ "
"on EOF.\n",
python::return_value_policy<python::manage_new_object>())
.def("atEnd", &MaeMolSupplier::atEnd,
"Returns whether or not we have hit EOF.\n")
.def("__iter__", &FwdMolSupplIter,
python::return_internal_reference<1>());
};
};
}
void wrap_maesupplier() { RDKit::maemolsup_wrap::wrap(); }
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