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aa336f3faf
* extend the allowed valences of the alkali earths make it possible to have preferred and arbitrary valence states (I thought this already worked) * backup * maybe needed * copy in some swig3 files; at this point the tests all work * remove SWIG version lock * changes in response to review
56 lines
2.5 KiB
OpenEdge ABL
56 lines
2.5 KiB
OpenEdge ABL
/*
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* $Id$
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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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%{
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#include <DataStructs/ExplicitBitVect.h>
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#include <DataStructs/BitOps.h>
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#include <GraphMol/Fingerprints/FingerprintUtil.h>
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#include <GraphMol/Fingerprints/Fingerprints.h>
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#include <GraphMol/Fingerprints/MACCS.h>
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%}
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%template(UIntPair) std::pair<std::uint32_t,std::uint32_t>;
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%template(UIntPairVect) std::vector<std::pair<std::uint32_t,std::uint32_t> >;
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%template(BitInfoMap) std::map<unsigned int,std::vector<std::pair<unsigned int,unsigned int> > >;
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%newobject RDKit::RDKFingerprintMol;
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%newobject RDKit::LayeredFingerprintMol;
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%newobject RDKit::PatternFingerprintMol;
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%include <GraphMol/Fingerprints/Fingerprints.h>
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%newobject RDKit::MACCSFingerprints::getFingerprintAsBitVect;
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%rename(MACCSFingerprintMol) RDKit::MACCSFingerprints::getFingerprintAsBitVect;
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%include <GraphMol/Fingerprints/MACCS.h>
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%ignore RDKit::RDKitFPUtils::enumerateAllPaths;
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%include <GraphMol/Fingerprints/FingerprintUtil.h>
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