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//
// Copyright (C) 2018 Susan H. Leung
//
// @@ 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/RDKitBase.h>
#include <GraphMol/MolStandardize/Normalize.h>
#include <sstream>
namespace python = boost::python;
using namespace RDKit;
namespace {
ROMol *normalizeHelper(MolStandardize::Normalizer &self, const ROMol &mol) {
return self.normalize(mol);
}
MolStandardize::Normalizer *normalizerFromDataAndParams(
const std::string &data, const MolStandardize::CleanupParameters ¶ms) {
std::istringstream sstr(data);
return new MolStandardize::Normalizer(sstr, params.maxRestarts);
}
MolStandardize::Normalizer *normalizerFromParams(
const MolStandardize::CleanupParameters ¶ms) {
return new MolStandardize::Normalizer(params.normalizations,
params.maxRestarts);
}
} // namespace
struct normalize_wrapper {
static void wrap() {
python::scope().attr("__doc__") =
"Module containing tools for normalizing molecules defined by SMARTS "
"patterns";
std::string docString = "";
python::class_<MolStandardize::Normalizer, boost::noncopyable>(
"Normalizer", python::init<>())
.def(python::init<std::string, unsigned int>())
.def("normalize", &normalizeHelper,
(python::arg("self"), python::arg("mol")), "",
python::return_value_policy<python::manage_new_object>());
python::def(
"NormalizerFromData", &normalizerFromDataAndParams,
(python::arg("paramData"), python::arg("params")),
"creates a Normalizer from a string containing normalization SMARTS",
python::return_value_policy<python::manage_new_object>());
python::def("NormalizerFromParams", &normalizerFromParams,
(python::arg("params")),
"creates a Normalizer from CleanupParameters",
python::return_value_policy<python::manage_new_object>());
}
};
void wrap_normalize() { normalize_wrapper::wrap(); }
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