1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
|
/*
*
* Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
%include "std_vector.i"
%include "std_map.i"
%include "std_pair.i"
%include "std_tuple.i"
%{
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
#include <map>
#include <vector>
#include <utility>
%}
#ifdef RDK_BUILD_CAIRO_SUPPORT
%{
#include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
%}
#endif
%template(Int_String_Map) std::map< int, std::string >;
%template(ColourPalette) std::map< int, RDKit::DrawColour >;
%template(Colour_Vect) std::vector< RDKit::DrawColour >;
%template(MultipleColourPalette) std::map< int, std::vector< RDKit::DrawColour > >;
%template(Int_Double_Map) std::map< int, double >;
%template(Float_Pair) std::pair<float,float>;
%template(Float_Pair_Vect) std::vector< std::pair<float,float> >;
%template(ROMol_Ptr_Vect) std::vector<RDKit::ROMol*>;
%template(ColourPalette_Vect) std::vector< std::map< int, RDKit::DrawColour > >;
%template(Int_Double_Map_Vect) std::vector< std::map< int, double > >;
%ignore RDKit::MolDraw2DSVG::MolDraw2DSVG(int,int,std::ostream &);
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians(
MolDraw2D &, const std::vector<Point2D> &,
const std::vector<double> &, const std::vector<double> &,
size_t, std::vector<double> &,
const ContourParams &);
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians(
MolDraw2D &, const std::vector<Point2D> &,
const std::vector<double> &, const std::vector<double> &,
size_t, ContourParams &);
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians;
%ignore RDKit::MolDraw2DUtils::contourAndDrawGrid;
%include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
%include <GraphMol/MolDraw2D/MolDraw2D.h>
%include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
#ifdef RDK_BUILD_CAIRO_SUPPORT
#ifdef SWIGJAVA
%typemap(jni) std::string RDKit::MolDraw2DCairo::toByteArray "jbyteArray"
%typemap(jtype) std::string RDKit::MolDraw2DCairo::toByteArray "byte[]"
%typemap(jstype) std::string RDKit::MolDraw2DCairo::toByteArray "byte[]"
%typemap(javaout) std::string RDKit::MolDraw2DCairo::toByteArray {
return $jnicall;
}
%typemap(out) std::string RDKit::MolDraw2DCairo::toByteArray {
$result = JCALL1(NewByteArray, jenv, $1.size());
JCALL4(SetByteArrayRegion, jenv, $result, 0, $1.size(), (const jbyte*)$1.c_str());
}
#endif
#ifdef SWIGCSHARP
%template(UChar_Vect) std::vector<unsigned char>;
#endif
%include <GraphMol/MolDraw2D/MolDraw2DCairo.h>
#ifdef SWIGJAVA
%extend RDKit::MolDraw2DCairo {
const std::string toByteArray() {
return ($self)->getDrawingText();
}
}
#endif
#ifdef SWIGCSHARP
%extend RDKit::MolDraw2DCairo {
const std::vector<unsigned char> getImage() {
const auto text = ($self)->getDrawingText();
const std::vector<unsigned char> image(text.begin(), text.end());
return image;
}
};
#endif
#endif // RDK_BUILD_CAIRO_SUPPORT
%include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
%inline %{
void ContourAndDrawGaussians(
RDKit::MolDraw2D &drawer, const std::vector<RDGeom::Point2D *> &p_locs,
const std::vector<double> &heights, const std::vector<double> &widths,
size_t nContours, std::vector<double> &levels,
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
std::vector<Point2D> locs;
locs.reserve(p_locs.size());
for(const auto *p : p_locs){
locs.push_back(*p);
}
contourAndDrawGaussians(drawer,locs,heights,widths,nContours,levels,ps);
};
void ContourAndDrawGaussians(
RDKit::MolDraw2D &drawer, const std::vector<RDGeom::Point2D *> &p_locs,
const std::vector<double> &heights, const std::vector<double> &widths,
size_t nContours = 10,
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
std::vector<Point2D> locs;
locs.reserve(p_locs.size());
for(const auto *p : p_locs){
locs.push_back(*p);
}
contourAndDrawGaussians(drawer,locs,heights,widths,nContours,ps);
};
void ContourAndDrawGrid(
RDKit::MolDraw2D &drawer, const std::vector<double> &p_grid,
const std::vector<double> &xcoords, const std::vector<double> &ycoords,
size_t nContours, std::vector<double> &levels,
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
contourAndDrawGrid(drawer,p_grid.data(),xcoords,ycoords,nContours,levels,ps);
};
void ContourAndDrawGrid(
RDKit::MolDraw2D &drawer, const std::vector<double> &p_grid,
const std::vector<double> &xcoords, const std::vector<double> &ycoords,
size_t nContours=10,
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
contourAndDrawGrid(drawer,p_grid.data(),xcoords,ycoords,nContours,ps);
};
%}
|
