RDKit
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MolDraw2DSVG.h
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1 //
2 // Copyright (C) 2015-2021 Greg Landrum and other RDKit contributors
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 // derived from Dave Cosgrove's MolDraw2D
11 //
12 // This is a concrete class derived from MolDraw2D that uses RDKit to draw a
13 // molecule into an SVG file
14 
15 #include <RDGeneral/export.h>
16 #ifndef MOLDRAW2DSVG_H
17 #define MOLDRAW2DSVG_H
18 
19 #include <iostream>
20 #include <sstream>
22 
23 // ****************************************************************************
24 
25 namespace RDKit {
26 
28  public:
29  // initialize to use a particular ostream
30  MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth = -1,
31  int panelHeight = -1, bool noFreetype = false);
32 
33  // initialize to use the internal stringstream
34  MolDraw2DSVG(int width, int height, int panelWidth = -1, int panelHeight = -1,
35  bool noFreetype = false);
36  MolDraw2DSVG(const MolDraw2DSVG &) = delete;
37  MolDraw2DSVG(MolDraw2DSVG &&) = delete;
38  MolDraw2DSVG &operator=(const MolDraw2DSVG &) = delete;
40 
41  void setColour(const DrawColour &col) override;
42 
43  // not sure if this goes here or if we should do a dtor since initDrawing() is
44  // called in the ctor,
45  // but we'll start here
46  void finishDrawing();
47 
48  void drawLine(const Point2D &cds1, const Point2D &cds2,
49  bool rawCoords = false) override;
50  void drawPolygon(const std::vector<Point2D> &cds,
51  bool rawCoords = false) override;
52  void drawEllipse(const Point2D &cds1, const Point2D &cds2,
53  bool rawCoords = false) override;
54  void clearDrawing() override;
55 
56  void drawWavyLine(const Point2D &cds1, const Point2D &cds2,
57  const DrawColour &col1, const DrawColour &col2,
58  unsigned int nSegments = 16, double vertOffset = 0.05,
59  bool rawCoords = false) override;
60 
61  // this only makes sense if the object was initialized without a stream
62  std::string getDrawingText() const { return d_ss.str(); }
63 
64  // adds additional tags to the atoms and bonds in the SVG. This should be
65  // invoked *after* the molecule has been drawn
66  using MolDraw2D::tagAtoms; // Avoid overload warning.
67  void tagAtoms(const ROMol &mol) override { tagAtoms(mol, 0.2); }
68  void tagAtoms(const ROMol &mol, double radius,
69  const std::map<std::string, std::string> &events = {});
70 
71  // adds metadata describing the molecule to the SVG. This allows
72  // molecules to be re-built from SVG with MolFromSVG
73  void addMoleculeMetadata(const ROMol &mol, int confId = -1) const;
74  void addMoleculeMetadata(const std::vector<ROMol *> &mols,
75  const std::vector<int> confIds = {});
76 
77  private:
78  std::ostream &d_os;
79  std::stringstream d_ss;
80 
81  void initDrawing() override;
82  void initTextDrawer(bool noFreetype) override;
83 
84  void outputClasses();
85 };
86 
87 } // namespace RDKit
88 #endif // MOLDRAW2DSVG_H
void drawEllipse(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false) override
draw an ellipse
void setColour(const DrawColour &col) override
sets the current draw color
MolDraw2DSVG(MolDraw2DSVG &&)=delete
MolDraw2DSVG(int width, int height, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)
void clearDrawing() override
clears the contents of the drawing
void drawPolygon(const std::vector< Point2D > &cds, bool rawCoords=false) override
void tagAtoms(const ROMol &mol) override
Definition: MolDraw2DSVG.h:67
void drawWavyLine(const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, unsigned int nSegments=16, double vertOffset=0.05, bool rawCoords=false) override
draw a wavy line like that used to indicate unknown stereochemistry
MolDraw2DSVG & operator=(const MolDraw2DSVG &)=delete
MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)
MolDraw2DSVG(const MolDraw2DSVG &)=delete
void drawLine(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false) override
void addMoleculeMetadata(const ROMol &mol, int confId=-1) const
void tagAtoms(const ROMol &mol, double radius, const std::map< std::string, std::string > &events={})
void addMoleculeMetadata(const std::vector< ROMol * > &mols, const std::vector< int > confIds={})
MolDraw2DSVG & operator=(MolDraw2DSVG &&)=delete
std::string getDrawingText() const
Definition: MolDraw2DSVG.h:62
MolDraw2D is the base class for doing 2D renderings of molecules.
Definition: MolDraw2D.h:47
virtual void tagAtoms(const ROMol &mol)
Definition: MolDraw2D.h:387
#define RDKIT_MOLDRAW2D_EXPORT
Definition: export.h:281
Std stuff.
Definition: Abbreviations.h:19