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
|
//
//
// Copyright (C) 2019-2020 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <emscripten.h>
#include <emscripten/val.h>
#include <emscripten/bind.h>
#include "minilib.h"
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
#include <GraphMol/MolDraw2D/MolDraw2DJS.h>
using namespace RDKit;
extern std::string process_details(const std::string &details,
unsigned int &width, unsigned int &height,
int &offsetx, int &offsety,
std::string &legend,
std::vector<int> &atomIds,
std::vector<int> &bondIds);
namespace {
std::string draw_to_canvas_with_offset(JSMol &self, emscripten::val canvas,
int offsetx, int offsety, int width,
int height) {
if (!self.d_mol) {
return "no molecule";
}
auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
if (width < 0) {
width = canvas["width"].as<int>();
}
if (height < 0) {
height = canvas["height"].as<int>();
}
MolDraw2DJS *d2d = new MolDraw2DJS(width, height, ctx);
d2d->setOffset(offsetx, offsety);
MolDraw2DUtils::prepareAndDrawMolecule(*d2d, *self.d_mol);
delete d2d;
return "";
}
std::string draw_to_canvas(JSMol &self, emscripten::val canvas, int width,
int height) {
return draw_to_canvas_with_offset(self, canvas, 0, 0, width, height);
}
std::string draw_to_canvas_with_highlights(JSMol &self, emscripten::val canvas,
const std::string &details) {
if (!self.d_mol) return "";
std::vector<int> atomIds;
std::vector<int> bondIds;
auto ctx = canvas.call<emscripten::val>("getContext", std::string("2d"));
unsigned int w = canvas["width"].as<unsigned int>();
unsigned int h = canvas["height"].as<unsigned int>();
int offsetx = 0;
int offsety = 0;
std::string legend = "";
auto problems = process_details(details, w, h, offsetx, offsety, legend,
atomIds, bondIds);
if (!problems.empty()) {
return problems;
}
MolDraw2DJS *d2d = new MolDraw2DJS(w, h, ctx);
if (!details.empty()) {
MolDraw2DUtils::updateDrawerParamsFromJSON(*d2d, details);
}
d2d->setOffset(offsetx, offsety);
MolDraw2DUtils::prepareAndDrawMolecule(*d2d, *self.d_mol, legend, &atomIds,
&bondIds);
delete d2d;
return "";
}
} // namespace
using namespace emscripten;
EMSCRIPTEN_BINDINGS(RDKit_minimal) {
class_<JSMol>("Mol")
.function("is_valid", &JSMol::is_valid)
.function("get_smiles", &JSMol::get_smiles)
.function("get_cxsmiles", &JSMol::get_cxsmiles)
.function("get_molblock", &JSMol::get_molblock)
.function("get_v3Kmolblock", &JSMol::get_v3Kmolblock)
.function("get_inchi", &JSMol::get_inchi)
.function("get_svg",
select_overload<std::string() const>(&JSMol::get_svg))
.function("get_svg",
select_overload<std::string(unsigned int, unsigned int) const>(
&JSMol::get_svg))
.function("get_svg_with_highlights", &JSMol::get_svg_with_highlights)
#ifdef __EMSCRIPTEN__
.function("draw_to_canvas_with_offset", &draw_to_canvas_with_offset)
.function("draw_to_canvas", &draw_to_canvas)
.function("draw_to_canvas_with_highlights",
&draw_to_canvas_with_highlights)
#endif
.function("get_substruct_match", &JSMol::get_substruct_match)
.function("get_substruct_matches", &JSMol::get_substruct_matches)
.function("get_descriptors", &JSMol::get_descriptors)
.function("get_morgan_fp",
select_overload<std::string() const>(&JSMol::get_morgan_fp))
.function("get_morgan_fp",
select_overload<std::string(unsigned int, unsigned int) const>(
&JSMol::get_morgan_fp))
// functionality primarily useful in ketcher
.function("get_stereo_tags", &JSMol::get_stereo_tags)
.function("get_aromatic_form", &JSMol::get_aromatic_form)
.function("get_kekule_form", &JSMol::get_kekule_form)
.function("get_new_coords",
select_overload<std::string() const>(&JSMol::get_new_coords))
.function("get_new_coords", select_overload<std::string(bool) const>(
&JSMol::get_new_coords))
.function("generate_aligned_coords",
select_overload<std::string(const JSMol &)>(&JSMol::generate_aligned_coords))
.function("generate_aligned_coords", select_overload<std::string(const JSMol &,bool)>(
&JSMol::generate_aligned_coords))
.function("condense_abbreviations",
select_overload<std::string()>(&JSMol::condense_abbreviations))
.function("condense_abbreviations",
select_overload<std::string(double, bool)>(
&JSMol::condense_abbreviations))
.function("add_hs", &JSMol::add_hs)
.function("remove_hs", &JSMol::remove_hs);
function("version", &version);
function("prefer_coordgen", &prefer_coordgen);
function("get_inchikey_for_inchi", &get_inchikey_for_inchi);
function("get_mol", &get_mol, allow_raw_pointers());
function("get_qmol", &get_qmol, allow_raw_pointers());
}
|
