mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
3a27ca2910
* backup * backup * backup * new testing file * reorder things in the SMILES and SMARTS parser parameters to allow easier struct initialization * add v2 of SmilesMolSupplier v1 is not yet there * add TDTMolSupplier add some very basic tests for v1 suppliers * more progress * all tests passing I think all the suppliers are now moved over * check for maeparser before building the tests * get SWIG builds working * changes in response to review
84 lines
3.2 KiB
OpenEdge ABL
84 lines
3.2 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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%include "std_string.i"
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%include "std_vector.i"
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%include "std_map.i"
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%include "std_pair.i"
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%{
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/MolSupplier.v1API.h>
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#include <GraphMol/Resonance.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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%}
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%include "Streams.i"
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%ignore RDKit::v2;
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%newobject RDKit::ForwardSDMolSupplier::next;
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%newobject RDKit::ResonanceMolSupplier::next;
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%newobject RDKit::SDMolSupplier::next;
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%newobject RDKit::SmilesMolSupplier::next;
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%newobject RDKit::TDTMolSupplier::next;
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%newobject RDKit::PDBMolSupplier::next;
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%include <GraphMol/FileParsers/MolSupplier.h>
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%include <GraphMol/FileParsers/MolSupplier.v1API.h>
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#ifdef RDK_USE_BOOST_IOSTREAMS
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%extend RDKit::v1::ForwardSDMolSupplier {
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ForwardSDMolSupplier(RDKit::gzstream *strm, bool sanitize=true, bool removeHs = true,
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bool strictParsing = true) {
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const bool takeOwnership = false;
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RDKit::ForwardSDMolSupplier*foo = new RDKit::ForwardSDMolSupplier(
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(std::istream*)strm,
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takeOwnership,
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sanitize, removeHs, strictParsing);
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PRECONDITION(!foo->atEnd(), "LDJKLJF");
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return foo;
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}
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};
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#endif
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%include <GraphMol/Resonance.h>
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%extend RDKit::ResonanceMolSupplier {
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std::vector< std::vector<std::pair<int, int> > > getSubstructMatches(RDKit::ROMol &query,bool uniquify=false, bool useChirality=false, int numThreads=1){
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std::vector<RDKit::MatchVectType> mv;
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SubstructMatch(*($self),query,mv,uniquify,true,useChirality,false,1000,numThreads);
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return mv;
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}
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}
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