rdkit/External/INCHI-API/Wrap/pyInchi.cpp

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#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");
}