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// $Id: rdchem.cpp 1625 2011-01-13 04:22:56Z glandrum $
//
// Copyright (C) 2003-2006 Rational Discovery LLC
//
// @@ 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 PY_ARRAY_UNIQUE_SYMBOL rdchem_array_API
#include <RDBoost/Wrap.h>
#include "rdchem.h"
#include <GraphMol/RDKitBase.h>
#include <numpy/oldnumeric.h>
#include <GraphMol/SanitException.h>
#include <sstream>
#include "seqs.hpp"
namespace python = boost::python;
using namespace RDKit;
namespace RDKit{
void tossit(){
throw IndexErrorException(1);
}
}
void rdExceptionTranslator(RDKit::ConformerException const& x){
PyErr_SetString(PyExc_ValueError,"Bad Conformer Id");
}
void rdSanitExceptionTranslator(RDKit::MolSanitizeException const& x){
std::ostringstream ss;
ss << "Sanitization error: " << x.message();
PyErr_SetString(PyExc_ValueError,ss.str().c_str());
}
void wrap_table();
void wrap_atom();
void wrap_conformer();
void wrap_bond();
void wrap_mol();
void wrap_ringinfo();
void wrap_EditableMol();
BOOST_PYTHON_MODULE(rdchem)
{
python::scope().attr("__doc__") =
"Module containing the core chemistry functionality of the RDKit"
;
RegisterListConverter<RDKit::Atom*>();
RegisterListConverter<RDKit::Bond*>();
import_array();
python::register_exception_translator<IndexErrorException>(&translate_index_error);
python::register_exception_translator<ValueErrorException>(&translate_value_error);
python::register_exception_translator<RDKit::MolSanitizeException>(&rdSanitExceptionTranslator);
//*********************************************
//
// Utility Classes
//
//*********************************************
python::class_< AtomIterSeq >("_ROAtomSeq",
"Read-only sequence of atoms, not constructable from Python.",
python::no_init)
// FIX: we ought to be able to expose these:
//.def("__iter__",&AtomIterSeq::__iter__,
// python::return_value_policy<python::reference_existing_object>())
//.def("next",&AtomIterSeq::next,
// python::return_value_policy<python::reference_existing_object>())
.def("__len__",&AtomIterSeq::len)
.def("__getitem__",&AtomIterSeq::get_item,
python::return_value_policy<python::reference_existing_object>())
;
#if 0
python::class_< AromaticAtomIterSeq >("_ROAromaticAtomSeq",
"Read-only sequence of aromatic atoms, not constructable from Python.",
python::no_init)
// FIX: we ought to be able to expose an iteration interface
.def("__len__",&AromaticAtomIterSeq::len)
.def("__getitem__",&AromaticAtomIterSeq::get_item,
python::return_value_policy<python::reference_existing_object>())
;
python::class_< HeteroatomIterSeq >("_ROHeteroatomSeq",
"Read-only sequence of heteroatoms, not constructable from Python.",
python::no_init)
// FIX: we ought to be able to expose an iteration interface
.def("__len__",&HeteroatomIterSeq::len)
.def("__getitem__",&HeteroatomIterSeq::get_item,
python::return_value_policy<python::reference_existing_object>())
;
#endif
python::class_< BondIterSeq >("_ROBondSeq",
"Read-only sequence of bonds, not constructable from Python.",
python::no_init)
// FIX: we ought to be able to expose an iteration interface
.def("__len__",&BondIterSeq::len)
.def("__getitem__",&BondIterSeq::get_item,
python::return_value_policy<python::reference_existing_object>())
;
//*********************************************
//
// Classes
//
//*********************************************
wrap_table();
wrap_atom();
wrap_conformer();
wrap_bond();
wrap_mol();
wrap_EditableMol();
wrap_ringinfo();
//*********************************************
//
// Functions
//
//*********************************************
std::string docString;
python::def("tossit",tossit);
}
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