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881d4e2b42
* basic conrec integration * basic conrec integration * add molecule contouring * update * add an alpha channel to the color * allow filling the grid * cleanup * remove some debugging output * first pass at getting similarity maps to actually work * updates * add another test explicitly set linewidth to 1 * some SVG cleanup * add option for extra padding * update expected test results * efficiency * at least something of a test * forgot an import * fix SWIG wrappers * cleanups in response to review * allow calling the functions without providing levels * allow contouring numpy grids
62 lines
2.4 KiB
OpenEdge ABL
62 lines
2.4 KiB
OpenEdge ABL
/*
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*
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* Copyright (c) 2015, 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 "boost_tuple.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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%include "boost_tuple.i"
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%{
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolDraw2D/MolDraw2D.h>
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#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
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#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
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#include <map>
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#include <vector>
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#include <utility>
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%}
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%template(Int_String_Map) std::map< int, std::string >;
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#ifdef SWIGJAVA
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%template(ColourPalette) std::map< int, RDKit::DrawColour >;
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#endif
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%template(Int_Double_Map) std::map< int, double >;
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%template(Float_Pair) std::pair<float,float>;
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%template(Float_Pair_Vect) std::vector< std::pair<float,float> >;
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%ignore RDKit::MolDraw2DSVG::MolDraw2DSVG(int,int,std::ostream &);
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%include <GraphMol/MolDraw2D/MolDraw2D.h>
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%include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
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%include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
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