MolDraw2DSVG.h
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//
// Copyright (C) 2015 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.
//
// derived from Dave Cosgrove's MolDraw2D
//
// This is a concrete class derived from MolDraw2D that uses RDKit to draw a
// molecule into an SVG file
#include <RDGeneral/export.h>
#ifndef MOLDRAW2DSVG_H
#define MOLDRAW2DSVG_H
#include <iostream>
#include <sstream>
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <GraphMol/MolDraw2D/DrawTextSVG.h>
// ****************************************************************************
namespace RDKit {
class RDKIT_MOLDRAW2D_EXPORT MolDraw2DSVG : public MolDraw2D {
public:
// initialize to use a particular ostream
MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth = -1,
int panelHeight = -1, bool noFreetype = false)
: MolDraw2D(width, height, panelWidth, panelHeight), d_os(os) {
initDrawing();
initTextDrawer(noFreetype);
}
// initialize to use the internal stringstream
MolDraw2DSVG(int width, int height, int panelWidth = -1, int panelHeight = -1,
bool noFreetype = false)
: MolDraw2D(width, height, panelWidth, panelHeight), d_os(d_ss) {
initDrawing();
initTextDrawer(noFreetype);
}
void setColour(const DrawColour &col) override;
// not sure if this goes here or if we should do a dtor since initDrawing() is
// called in the ctor,
// but we'll start here
void finishDrawing();
void drawLine(const Point2D &cds1, const Point2D &cds2) override;
void drawPolygon(const std::vector<Point2D> &cds) override;
void drawEllipse(const Point2D &cds1, const Point2D &cds2) override;
void clearDrawing() override;
void drawWavyLine(const Point2D &cds1, const Point2D &cds2,
const DrawColour &col1, const DrawColour &col2,
unsigned int nSegments = 16,
double vertOffset = 0.05) override;
// this only makes sense if the object was initialized without a stream
std::string getDrawingText() const { return d_ss.str(); }
// adds additional tags to the atoms and bonds in the SVG. This should be
// invoked *after* the molecule has been drawn
using MolDraw2D::tagAtoms; // Avoid overload warning.
void tagAtoms(const ROMol &mol) override { tagAtoms(mol, 0.2); }
void tagAtoms(const ROMol &mol, double radius,
const std::map<std::string, std::string> &events = {});
// adds metadata describing the molecule to the SVG. This allows
// molecules to be re-built from SVG with MolFromSVG
void addMoleculeMetadata(const ROMol &mol, int confId = -1) const;
void addMoleculeMetadata(const std::vector<ROMol *> &mols,
const std::vector<int> confIds = {}) const;
void drawAnnotation(const AnnotationType &annot) override;
private:
std::ostream &d_os;
std::stringstream d_ss;
std::string d_activeClass;
void initDrawing() override;
void initTextDrawer(bool noFreetype) override;
protected:
void drawBond(const ROMol &mol, const Bond *bond, int at1_idx, int at2_idx,
const std::vector<int> *highlight_atoms = nullptr,
const std::map<int, DrawColour> *highlight_atom_map = nullptr,
const std::vector<int> *highlight_bonds = nullptr,
const std::map<int, DrawColour> *highlight_bond_map = nullptr,
const std::vector<std::pair<DrawColour, DrawColour>>
*bond_colours = nullptr) override;
void drawAtomLabel(int atom_num, const DrawColour &draw_colour) override;
//! DEPRECATED
void drawAnnotation(const std::string &note,
const StringRect &note_rect) override {
AnnotationType annot;
annot.text_ = note;
annot.rect_ = note_rect;
drawAnnotation(annot);
}
virtual void outputClasses();
};
} // namespace RDKit
#endif // MOLDRAW2DSVG_H
DrawTextSVG.h
MolDraw2D.h
RDGeom::Point2D
Definition: point.h:272
RDKit::Bond
class for representing a bond
Definition: Bond.h:46
RDKit::MolDraw2DSVG
Definition: MolDraw2DSVG.h:28
RDKit::MolDraw2DSVG::setColour
void setColour(const DrawColour &col) override
sets the current draw color
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(int width, int height, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)
Definition: MolDraw2DSVG.h:39
RDKit::MolDraw2DSVG::outputClasses
virtual void outputClasses()
RDKit::MolDraw2DSVG::drawAtomLabel
void drawAtomLabel(int atom_num, const DrawColour &draw_colour) override
RDKit::MolDraw2DSVG::clearDrawing
void clearDrawing() override
clears the contents of the drawing
RDKit::MolDraw2DSVG::tagAtoms
void tagAtoms(const ROMol &mol) override
Definition: MolDraw2DSVG.h:69
RDKit::MolDraw2DSVG::drawAnnotation
void drawAnnotation(const std::string &note, const StringRect &note_rect) override
DEPRECATED.
Definition: MolDraw2DSVG.h:99
RDKit::MolDraw2DSVG::drawBond
void drawBond(const ROMol &mol, const Bond *bond, int at1_idx, int at2_idx, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::vector< int > *highlight_bonds=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::vector< std::pair< DrawColour, DrawColour >> *bond_colours=nullptr) override
RDKit::MolDraw2DSVG::addMoleculeMetadata
void addMoleculeMetadata(const std::vector< ROMol * > &mols, const std::vector< int > confIds={}) const
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)
Definition: MolDraw2DSVG.h:31
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) override
draw a wavy line like that used to indicate unknown stereochemistry
RDKit::MolDraw2DSVG::drawEllipse
void drawEllipse(const Point2D &cds1, const Point2D &cds2) override
draw an ellipse
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::drawAnnotation
void drawAnnotation(const AnnotationType &annot) override
RDKit::MolDraw2DSVG::drawLine
void drawLine(const Point2D &cds1, const Point2D &cds2) override
RDKit::MolDraw2DSVG::drawPolygon
void drawPolygon(const std::vector< Point2D > &cds) override
RDKit::MolDraw2DSVG::getDrawingText
std::string getDrawingText() const
Definition: MolDraw2DSVG.h:64
RDKit::MolDraw2D
MolDraw2D is the base class for doing 2D renderings of molecules.
Definition: MolDraw2D.h:337
RDKit::MolDraw2D::tagAtoms
virtual void tagAtoms(const ROMol &mol)
Definition: MolDraw2D.h:638
RDKit::ROMol
Definition: ROMol.h:178
export.h
RDKIT_MOLDRAW2D_EXPORT
#define RDKIT_MOLDRAW2D_EXPORT
Definition: export.h:265
RDKit
Std stuff.
Definition: Abbreviations.h:18
RDKit::AnnotationType
Definition: MolDraw2D.h:169
RDKit::AnnotationType::text_
std::string text_
Definition: MolDraw2D.h:170
RDKit::AnnotationType::rect_
StringRect rect_
Definition: MolDraw2D.h:171
RDKit::DrawColour
Definition: MolDraw2D.h:45
RDKit::StringRect
Definition: MolDraw2D.h:90