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72 lines
2.9 KiB
OpenEdge ABL
72 lines
2.9 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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%include "std_pair.i"
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%{
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#include <GraphMol/MolOps.h>
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%}
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%template(MolSanitizeException_Vect) std::vector<boost::shared_ptr<RDKit::MolSanitizeException>>;
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%newobject RDKit::MolOps::renumberAtoms;
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%newobject RDKit::MolOps::removeHs;
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%newobject RDKit::MolOps::addHs;
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%newobject RDKit::MolOps::removeAllHs;
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%newobject RDKit::MolOps::mergeQueryHs;
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%newobject RDKit::MolOps::adjustQueryProperties;
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%ignore RDKit::MolOps::detectChemistryProblems;
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%include <GraphMol/MolOps.h>
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%ignore RDKit::MolOps::sanitizeMol(RWMol &,unsigned int &,unsigned int &);
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%template(BoolPair) std::pair<bool, bool>;
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%inline %{
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int sanitizeMol(RDKit::RWMol &mol,int sanitizeOps){
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unsigned int opThatFailed;
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try{
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RDKit::MolOps::sanitizeMol(mol,opThatFailed,
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static_cast<unsigned int>(sanitizeOps));
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} catch(...) {
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}
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return static_cast<int>(opThatFailed);
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};
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std::vector<boost::shared_ptr<RDKit::MolSanitizeException>> detectChemistryProblems(RDKit::ROMol &mol,int sanitizeOps=RDKit::MolOps::SANITIZE_ALL){
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std::vector<boost::shared_ptr<RDKit::MolSanitizeException>> res;
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auto probs = RDKit::MolOps::detectChemistryProblems(mol,sanitizeOps);
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for(const auto &exc_ptr : probs) {
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res.push_back(boost::shared_ptr<RDKit::MolSanitizeException>(exc_ptr->copy()));
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}
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return res;
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};
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%}
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