RDKit
Open-source cheminformatics and machine learning.
MolDraw2DDetails.h
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1 //
2 // Copyright (C) 2015-2020 Greg Landrum
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 
11 #include <RDGeneral/export.h>
12 #ifndef RDKITMOLDRAW2DDETAILS_H
13 #define RDKITMOLDRAW2DDETAILS_H
14 
15 #include <vector>
16 
17 #include <Geometry/point.h>
18 #include <GraphMol/RDKitBase.h>
19 
20 #include <boost/tuple/tuple.hpp>
21 #include <boost/format.hpp>
22 
23 // ****************************************************************************
24 using RDGeom::Point2D;
25 
26 namespace RDKit {
27 namespace MolDraw2D_detail {
28 // data taken from the helvetica font info in
29 // $RDBASE/rdkit/sping/PDF/pdfmetrics.py
30 const int char_widths[] = {
31  0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
32  0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
33  0, 0, 0, 0, 278, 278, 355, 556, 556, 889, 667, 222, 333, 333,
34  389, 584, 278, 333, 278, 278, 556, 556, 556, 556, 556, 556, 556, 556,
35  556, 556, 278, 278, 584, 584, 584, 556, 1015, 667, 667, 722, 722, 667,
36  611, 778, 722, 278, 500, 667, 556, 833, 722, 778, 667, 778, 722, 667,
37  611, 722, 667, 944, 667, 667, 611, 278, 278, 278, 469, 556, 222, 556,
38  556, 500, 556, 556, 278, 556, 556, 222, 222, 500, 222, 833, 556, 556,
39  556, 556, 333, 500, 278, 556, 500, 722, 500, 500, 500, 334, 260, 334,
40  584, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
41  0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
42  0, 0, 0, 0, 0, 0, 0, 333, 556, 556, 167, 556, 556, 556,
43  556, 191, 333, 556, 333, 333, 500, 500, 0, 556, 556, 556, 278, 0,
44  537, 350, 222, 333, 333, 556, 1000, 1000, 0, 611, 0, 333, 333, 333,
45  333, 333, 333, 333, 333, 0, 333, 333, 0, 333, 333, 333, 1000, 0,
46  0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
47  0, 1000, 0, 370, 0, 0, 0, 0, 556, 778, 1000, 365, 0, 0,
48  0, 0, 0, 889, 0, 0, 0, 278, 0, 0, 222, 611, 944, 611,
49  0, 0, 834};
50 
51 // angles in degrees.
52 RDKIT_MOLDRAW2D_EXPORT void arcPoints(const Point2D &cds1, const Point2D &cds2,
53  std::vector<Point2D> &res,
54  float startAng = 0, float extent = 360);
55 
56 //! add R/S, relative stereo, and E/Z annotations to atoms and bonds
58  const ROMol &mol, bool includeRelativeCIP = false);
59 
60 //! add annotations with atom indices.
61 RDKIT_MOLDRAW2D_EXPORT inline void addAtomIndices(const ROMol &mol) {
62  // we don't need this in the global set of tags since it will only be used
63  // here
64  if (mol.hasProp("_atomIndicesAdded")) return;
65  bool computed = true;
66  mol.setProp("_atomIndicesAdded", 1, computed);
67  for (auto atom : mol.atoms()) {
68  auto lab = std::to_string(atom->getIdx());
69  if (atom->hasProp(common_properties::atomNote)) {
70  lab += "," + atom->getProp<std::string>(common_properties::atomNote);
71  }
72  atom->setProp(common_properties::atomNote, lab);
73  }
74 };
75 
76 //! add annotations with bond indices.
77 RDKIT_MOLDRAW2D_EXPORT inline void addBondIndices(const ROMol &mol) {
78  // we don't need this in the global set of tags since it will only be used
79  // here
80  if (mol.hasProp("_bondIndicesAdded")) return;
81  bool computed = true;
82  mol.setProp("_bondIndicesAdded", 1, computed);
83  for (auto bond : mol.bonds()) {
84  auto lab = std::to_string(bond->getIdx());
85  if (bond->hasProp(common_properties::bondNote)) {
86  lab += "," + bond->getProp<std::string>(common_properties::bondNote);
87  }
88  bond->setProp(common_properties::bondNote, lab);
89  }
90 };
91 } // namespace MolDraw2D_detail
92 } // namespace RDKit
93 
94 #endif
pulls in the core RDKit functionality
bool hasProp(const std::string &key) const
This is an overloaded member function, provided for convenience. It differs from the above function o...
Definition: RDProps.h:121
void setProp(const std::string &key, T val, bool computed=false) const
sets a property value
Definition: RDProps.h:72
CXXBondIterator< MolGraph, Bond * > bonds()
Definition: ROMol.h:264
CXXAtomIterator< MolGraph, Atom * > atoms()
C++11 Range iterator.
Definition: ROMol.h:249
#define RDKIT_MOLDRAW2D_EXPORT
Definition: export.h:437
static std::string to_string(const Descriptor &desc)
Definition: Descriptor.h:54
RDKIT_MOLDRAW2D_EXPORT void arcPoints(const Point2D &cds1, const Point2D &cds2, std::vector< Point2D > &res, float startAng=0, float extent=360)
RDKIT_MOLDRAW2D_EXPORT void addBondIndices(const ROMol &mol)
add annotations with bond indices.
RDKIT_MOLDRAW2D_EXPORT void addAtomIndices(const ROMol &mol)
add annotations with atom indices.
RDKIT_MOLDRAW2D_EXPORT void addStereoAnnotation(const ROMol &mol, bool includeRelativeCIP=false)
add R/S, relative stereo, and E/Z annotations to atoms and bonds
RDKIT_RDGENERAL_EXPORT const std::string bondNote
RDKIT_RDGENERAL_EXPORT const std::string atomNote
Std stuff.
Definition: Abbreviations.h:17