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/*
*
* Copyright (c) 2010, 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 "std_pair.i"
%{
#include <GraphMol/MolOps.h>
%}
%template(MolSanitizeException_Vect) std::vector<boost::shared_ptr<RDKit::MolSanitizeException>>;
%newobject RDKit::MolOps::renumberAtoms;
%newobject RDKit::MolOps::removeHs;
%newobject RDKit::MolOps::addHs;
%newobject RDKit::MolOps::removeAllHs;
%newobject RDKit::MolOps::mergeQueryHs;
%newobject RDKit::MolOps::adjustQueryProperties;
%ignore RDKit::MolOps::detectChemistryProblems;
%include <GraphMol/MolOps.h>
%ignore RDKit::MolOps::sanitizeMol(RWMol &,unsigned int &,unsigned int &);
%template(BoolPair) std::pair<bool, bool>;
%inline %{
int sanitizeMol(RDKit::RWMol &mol,int sanitizeOps){
unsigned int opThatFailed;
try{
RDKit::MolOps::sanitizeMol(mol,opThatFailed,
static_cast<unsigned int>(sanitizeOps));
} catch(...) {
}
return static_cast<int>(opThatFailed);
};
std::vector<boost::shared_ptr<RDKit::MolSanitizeException>> detectChemistryProblems(RDKit::ROMol &mol,int sanitizeOps=RDKit::MolOps::SANITIZE_ALL){
std::vector<boost::shared_ptr<RDKit::MolSanitizeException>> res;
auto probs = RDKit::MolOps::detectChemistryProblems(mol,sanitizeOps);
for(const auto &exc_ptr : probs) {
res.push_back(boost::shared_ptr<RDKit::MolSanitizeException>(exc_ptr->copy()));
}
return res;
};
%}
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