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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 <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 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));
};
}
#endif
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