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//
// Copyright (c) 2011-2014, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#include <boost/python.hpp>
#include "../inchi.h"
namespace {
boost::python::tuple MolToInchi(const RDKit::ROMol &mol, std::string options) {
RDKit::ExtraInchiReturnValues rv;
const char *_options = nullptr;
if (options.size()) {
_options = options.c_str();
}
std::string inchi = RDKit::MolToInchi(mol, rv, _options);
return boost::python::make_tuple(inchi, rv.returnCode, rv.messagePtr,
rv.logPtr, rv.auxInfoPtr);
}
boost::python::tuple MolBlockToInchi(const std::string &molblock,
std::string options) {
RDKit::ExtraInchiReturnValues rv;
const char *_options = nullptr;
if (options.size()) {
_options = options.c_str();
}
std::string inchi = RDKit::MolBlockToInchi(molblock, rv, _options);
return boost::python::make_tuple(inchi, rv.returnCode, rv.messagePtr,
rv.logPtr, rv.auxInfoPtr);
}
boost::python::tuple InchiToMol(const std::string &inchi, bool sanitize,
bool removeHs) {
RDKit::ExtraInchiReturnValues rv;
RDKit::ROMol *mol = RDKit::InchiToMol(inchi, rv, sanitize, removeHs);
if (mol == nullptr) {
return boost::python::make_tuple(boost::python::object(), rv.returnCode,
rv.messagePtr, rv.logPtr);
} else {
return boost::python::make_tuple(RDKit::ROMOL_SPTR(mol), rv.returnCode,
rv.messagePtr, rv.logPtr);
}
}
} // namespace
BOOST_PYTHON_MODULE(rdinchi) {
std::string docString =
"return a ROMol for a InChI string\n\
Returns:\n\
a tuple with:\n\
- the molecule\n\
- the return code from the InChI conversion\n\
- a string with any messages from the InChI conversion\n\
- a string with any log messages from the InChI conversion\n";
boost::python::def(
"InchiToMol", InchiToMol,
(boost::python::arg("inchi"), boost::python::arg("sanitize") = true,
boost::python::arg("removeHs") = true),
docString.c_str());
docString =
"return the InChI for a ROMol molecule.\n\
\n\
Arguments:\n\
- mol: the molecule to use.\n\
- options: the InChI generation options.\n\
Options should be prefixed with either a - or a /\n\
Available options are explained in the InChI technical FAQ:\n\
https://www.inchi-trust.org/technical-faq/#15.14\n\
and the User Guide:\n\
https://github.com/IUPAC-InChI/InChI/blob/main/INCHI-1-DOC/UserGuide/InChI_UserGuide.pdf\n\
Returns:\n\
a tuple with:\n\
- the InChI\n\
- the return code from the InChI conversion\n\
- a string with any messages from the InChI conversion\n\
- a string with any log messages from the InChI conversion\n\
- a string with the InChI AuxInfo\n";
boost::python::def("MolToInchi", MolToInchi,
(boost::python::arg("mol"),
boost::python::arg("options") = std::string()),
docString.c_str());
docString =
"return the InChI for a ROMol molecule.\n\
\n\
Arguments:\n\
- molblock: the mol block to use.\n\
- options: the InChI generation options.\n\
Options should be prefixed with either a - or a /\n\
Available options are explained in the InChI technical FAQ:\n\
https://www.inchi-trust.org/technical-faq/#15.14\n\
and the User Guide:\n\
https://github.com/IUPAC-InChI/InChI/blob/main/INCHI-1-DOC/UserGuide/InChI_UserGuide.pdf\n\
Returns:\n\
a tuple with:\n\
- the InChI\n\
- the return code from the InChI conversion\n\
- a string with any messages from the InChI conversion\n\
- a string with any log messages from the InChI conversion\n\
- a string with the InChI AuxInfo\n";
boost::python::def("MolBlockToInchi", MolBlockToInchi,
(boost::python::arg("molblock"),
boost::python::arg("options") = std::string()),
docString.c_str());
docString = "return the InChI key for an InChI string";
boost::python::def("InchiToInchiKey", RDKit::InchiToInchiKey,
(boost::python::arg("inchi")), docString.c_str());
docString =
"return the InChI key for a ROMol molecule.\n\
\n\
Arguments:\n\
- mol: the molecule to use.\n\
- options: the InChI generation options.\n\
Options should be prefixed with either a - or a /\n\
Available options are explained in the InChI technical FAQ:\n\
https://www.inchi-trust.org/technical-faq/#15.14\n\
and the User Guide available from:\n\
https://github.com/IUPAC-InChI/InChI/blob/main/INCHI-1-DOC/UserGuide/InChI_UserGuide.pdf\n\
Returns: the InChI key\n";
boost::python::def(
"MolToInchiKey", RDKit::MolToInchiKey,
(boost::python::arg("mol"), boost::python::arg("options") = ""),
docString.c_str());
boost::python::def("GetInchiVersion", RDKit::getInchiVersion,
"returns the version of the InChI software being used");
}
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