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https://github.com/rdkit/rdkit.git
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71a0ae32b2
* Adds replaceCore function that takes a matchVect * Fixes error reporting, adds tests * Switches PRECONDITION to ValueError exceptions * Fixes MatchVectType annoyance in swig. Don't know why this is necessary. * Silences warnings * Adds working doctests and better explanations.
57 lines
2.4 KiB
OpenEdge ABL
57 lines
2.4 KiB
OpenEdge ABL
/*
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* $Id$
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*
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* Copyright (c) 2011, 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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%{
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#include <GraphMol/ChemTransforms/ChemTransforms.h>
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// Fixes annoying compilation namespace issue
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typedef RDKit::MatchVectType MatchVectType;
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%}
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%newobject deleteSubstructs;
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%newobject replaceSidechains;
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%newobject replaceCores;
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%newobject MurckoDecompose;
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%template(StringMolMap) std::map<std::string,boost::shared_ptr<RDKit::ROMol> >;
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%include <GraphMol/ChemTransforms/ChemTransforms.h>
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%ignore fragmentOnBonds;
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%ignore fragmentOnSomeBonds;
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%ignore constructFragmenterAtomTypes;
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%ignore constructBRICSAtomTypes;
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%ignore constructFragmenterBondTypes;
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%ignore constructBRICSBondTypes;
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%newobject fragmentOnBRICSBonds;
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%template(UIntMolMap) std::map<unsigned int,boost::shared_ptr<RDKit::ROMol> >;
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%include <GraphMol/ChemTransforms/MolFragmenter.h>
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