// // 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 #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"); }