RDKit
Open-source cheminformatics and machine learning.
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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
25namespace 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;
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
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 & operator=(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
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(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=(const MolDraw2DSVG &)=delete
std::string getDrawingText() const
MolDraw2D is the base class for doing 2D renderings of molecules.
Definition MolDraw2D.h:47
#define RDKIT_MOLDRAW2D_EXPORT
Definition export.h:297
Std stuff.