RDKit: MolDraw2DSVG.h Source File

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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 <sstream>
20#include <GraphMol/MolDraw2D/MolDraw2D.h>
21
22// ****************************************************************************
23
24namespace RDKit {
25
26 class RDKIT_MOLDRAW2D_EXPORT MolDraw2DSVG : public MolDraw2D {
27 public:
28 // initialize to use a particular ostream
29 MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth = -1,
30 int panelHeight = -1, bool noFreetype = false);
31
32 // initialize to use the internal stringstream
33 MolDraw2DSVG(int width, int height, int panelWidth = -1, int panelHeight = -1,
34 bool noFreetype = false);
35 MolDraw2DSVG(const MolDraw2DSVG &) = delete;
36 MolDraw2DSVG(MolDraw2DSVG &&) = delete;
37 MolDraw2DSVG &operator=(const MolDraw2DSVG &) = delete;
38 MolDraw2DSVG &operator=(MolDraw2DSVG &&) = delete;
39
40 void setColour(const DrawColour &col) override;
41
42 // not sure if this goes here or if we should do a dtor since initDrawing() is
43 // called in the ctor,
44 // but we'll start here
45 void finishDrawing();
46
47 void drawLine(const Point2D &cds1, const Point2D &cds2,
48 bool rawCoords = false) override;
49 void drawPolygon(const std::vector<Point2D> &cds,
50 bool rawCoords = false) override;
51 void drawEllipse(const Point2D &cds1, const Point2D &cds2,
52 bool rawCoords = false) override;
53 void clearDrawing() override;
54
55 void drawWavyLine(const Point2D &cds1, const Point2D &cds2,
56 const DrawColour &col1, const DrawColour &col2,
57 unsigned int nSegments = 16, double vertOffset = 0.05,
58 bool rawCoords = false) override;
59
60 // this only makes sense if the object was initialized without a stream
61 std::string getDrawingText() const { return d_ss.str(); }
62
63 // adds additional tags to the atoms and bonds in the SVG. This should be
64 // invoked *after* the molecule has been drawn
65 using MolDraw2D::tagAtoms; // Avoid overload warning.
66 void tagAtoms(const ROMol &mol) override { tagAtoms(mol, 0.2); }
67 void tagAtoms(const ROMol &mol, double radius,
68 const std::map<std::string, std::string> &events = {});
69
70 // adds metadata describing the molecule to the SVG. This allows
71 // molecules to be re-built from SVG with MolFromSVG
72 void addMoleculeMetadata(const ROMol &mol, int confId = -1) const;
73 void addMoleculeMetadata(const std::vector<ROMol *> &mols,
74 const std::vector<int> confIds = {});
75
76 private:
77 std::ostream &d_os;
78 std::stringstream d_ss;
79
80 void initDrawing() override;
81 void initTextDrawer(bool noFreetype) override;
82
83 void outputClasses();
84};
85
86} // namespace RDKit
87#endif // MOLDRAW2DSVG_H
MolDraw2D.h
RDGeom::Point2D
Definition point.h:284
RDKit::MolDraw2DSVG::drawEllipse
void drawEllipse(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false) override
draw an ellipse
RDKit::MolDraw2DSVG::setColour
void setColour(const DrawColour &col) override
sets the current draw color
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(MolDraw2DSVG &&)=delete
RDKit::MolDraw2DSVG::operator=
MolDraw2DSVG & operator=(MolDraw2DSVG &&)=delete
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(int width, int height, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)
RDKit::MolDraw2DSVG::clearDrawing
void clearDrawing() override
clears the contents of the drawing
RDKit::MolDraw2DSVG::drawPolygon
void drawPolygon(const std::vector< Point2D > &cds, bool rawCoords=false) override
RDKit::MolDraw2DSVG::tagAtoms
void tagAtoms(const ROMol &mol) override
Definition MolDraw2DSVG.h:66
RDKit::MolDraw2DSVG::drawWavyLine
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
RDKit::MolDraw2DSVG::finishDrawing
void finishDrawing()
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(const MolDraw2DSVG &)=delete
RDKit::MolDraw2DSVG::drawLine
void drawLine(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false) override
RDKit::MolDraw2DSVG::addMoleculeMetadata
void addMoleculeMetadata(const ROMol &mol, int confId=-1) const
RDKit::MolDraw2DSVG::tagAtoms
void tagAtoms(const ROMol &mol, double radius, const std::map< std::string, std::string > &events={})
RDKit::MolDraw2DSVG::addMoleculeMetadata
void addMoleculeMetadata(const std::vector< ROMol * > &mols, const std::vector< int > confIds={})
RDKit::MolDraw2DSVG::operator=
MolDraw2DSVG & operator=(const MolDraw2DSVG &)=delete
RDKit::MolDraw2DSVG::getDrawingText
std::string getDrawingText() const
Definition MolDraw2DSVG.h:61
RDKit::MolDraw2D::tagAtoms
virtual void tagAtoms(const ROMol &mol)
Definition MolDraw2D.h:417
RDKit::MolDraw2D::panelHeight
int panelHeight() const
return the height of the drawing panels.
Definition MolDraw2D.h:338
RDKit::MolDraw2D::MolDraw2D
MolDraw2D(int width, int height, int panelWidth, int panelHeight)
constructor for a particular size
RDKit::MolDraw2D::height
int height() const
return the height of the drawing area.
Definition MolDraw2D.h:334
RDKit::MolDraw2D::panelWidth
int panelWidth() const
return the width of the drawing panels.
Definition MolDraw2D.h:336
RDKit::MolDraw2D::width
int width() const
return the width of the drawing area.
Definition MolDraw2D.h:332
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_MOLDRAW2D_EXPORT
#define RDKIT_MOLDRAW2D_EXPORT
Definition export.h:313
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::DrawColour
Definition MolDraw2DHelpers.h:40