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// $Id$
//
// 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.
//
#include <RDBoost/Wrap.h>
#include <GraphMol/MolChemicalFeatures/MolChemicalFeature.h>
#include <GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h>
#include <fstream>
#include <sstream>
#include <iostream>
#include <GraphMol/MolChemicalFeatures/FeatureParser.h>
namespace python = boost::python;
using namespace RDKit;
void wrap_MolChemicalFeat();
void wrap_factory();
void wrap_ChemicalFeatureUtils();
namespace RDKit {
MolChemicalFeatureFactory *buildFeatFactory(std::string fileName) {
std::ifstream inStream(fileName.c_str());
if (!inStream.is_open()) {
std::string errorstring = "File: " + fileName + " could not be opened.";
PyErr_SetString(PyExc_IOError, errorstring.c_str());
python::throw_error_already_set();
}
auto &instrm = static_cast<std::istream &>(inStream);
return buildFeatureFactory(instrm);
}
MolChemicalFeatureFactory *buildFeatFactoryFromString(std::string fdefString) {
std::istringstream inStream(fdefString);
auto &instrm = static_cast<std::istream &>(inStream);
return buildFeatureFactory(instrm);
}
} // namespace RDKit
void translate_FeatureFileParse_error(
RDKit::FeatureFileParseException const &e) {
std::stringstream err;
err << "Error parsing feature file at line " << e.lineNo() << ":"
<< std::endl;
err << e.what() << std::endl;
PyErr_SetString(PyExc_ValueError, err.str().c_str());
python::throw_error_already_set();
}
BOOST_PYTHON_MODULE(rdMolChemicalFeatures) {
python::scope().attr("__doc__") =
"Module containing from chemical feature and functions to generate the";
python::register_exception_translator<RDKit::FeatureFileParseException>(
&translate_FeatureFileParse_error);
python::def(
"BuildFeatureFactory", RDKit::buildFeatFactory,
"Construct a feature factory given a feature definition in a file",
python::return_value_policy<python::manage_new_object>(),
python::args("fileName"));
python::def("BuildFeatureFactoryFromString",
RDKit::buildFeatFactoryFromString,
"Construct a feature factory given a feature definition block",
python::return_value_policy<python::manage_new_object>(),
python::args("fdefString"));
wrap_MolChemicalFeat();
wrap_factory();
wrap_ChemicalFeatureUtils();
}
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