rdkit/External/INCHI-API/inchi.h

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#include <RDGeneral/export.h>
#ifndef RDKIT_INCHI_30JUNE2011
#define RDKIT_INCHI_30JUNE2011
#include <GraphMol/RDKitBase.h>

#include <string>
namespace RDKit {
struct RDKIT_RDINCHILIB_EXPORT ExtraInchiReturnValues {
  int returnCode;
  std::string messagePtr;
  std::string logPtr;
  std::string auxInfoPtr;  // not used for InchiToMol
};
/*! Get a RWMol molecule instance for a InChI string.
 * \param inchi The input InChI string, which can be standard or not
 * \param rv An ExtraInchiReturnValues struct instance that is used to receive
 * extra return values such as error messages from InChI API.
 * \param sanitize Whether to sanitize the generated molecule before returning
 * it
 * \param removeHs Whether to remove hydrogens from the generated molecule
 * before returning it.
 */
RDKIT_RDINCHILIB_EXPORT RWMol *InchiToMol(const std::string &inchi,
                                          ExtraInchiReturnValues &rv,
                                          bool sanitize = true,
                                          bool removeHs = true);
/*! Get the InChI string for a given molecule
 * \param mol The input molecule
 * \param rv An ExtraInchiReturnValues struct instance that is used to receive
 * extra return values such as InChI Auxiliary Information and error messages
 * from InChI API.
 * \param options An null-terminated character string of space-deliminated
 * InChI options that is passed to InChI API as is (except that / is naively
 * converted to - to non-Windows platforms and - is converted to / on Windows)
 * Available options are explained in the InChI technical FAQ:
 * http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14
 * and the User Guide:
 * http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf
 */
RDKIT_RDINCHILIB_EXPORT std::string MolToInchi(const ROMol &mol,
                                               ExtraInchiReturnValues &rv,
                                               const char *options = NULL);
/*! Get the InChI string for a given mol block
 * \param mol The input mol block
 * \param rv An ExtraInchiReturnValues struct instance that is used to receive
 * extra return values such as InChI Auxiliary Information and error messages
 * from InChI API.
 * \param options An null-terminated character string of space-deliminated
 * InChI options that is passed to InChI API as is (except that / is naively
 * converted to - to non-Windows platforms and - is converted to / on Windows)
 * Available options are explained in the InChI technical FAQ:
 * http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14
 * and the User Guide:
 * http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf
 */
RDKIT_RDINCHILIB_EXPORT std::string MolBlockToInchi(const std::string &mol,
                                                    ExtraInchiReturnValues &rv,
                                                    const char *options = NULL);
/*! Get the InChI Key for an input InChI string
 * \param inchi The input InChI string, which can be standard or not.
 */
RDKIT_RDINCHILIB_EXPORT std::string InchiToInchiKey(const std::string &inchi);

/*! Get the InChI key for a given molecule directly
 * \param mol The input molecule
 * \param options An null-terminated character string of space-deliminated
 * InChI options that is passed to InChI API as is (except that / is naively
 * converted to - to non-Windows platforms and - is converted to / on Windows)
 * Available options are explained in the InChI technical FAQ:
 * http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#15.14
 * and the User Guide:
 * http://www.inchi-trust.org/fileadmin/user_upload/software/inchi-v1.04/InChI_UserGuide.pdf
 */
inline std::string MolToInchiKey(const ROMol &mol, const char *options = NULL) {
  ExtraInchiReturnValues rv;
  return InchiToInchiKey(MolToInchi(mol, rv, options));
};

RDKIT_RDINCHILIB_EXPORT std::string getInchiVersion();

}  // namespace RDKit
#endif