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| MolDraw2DSVG (int width, int height, std::ostream &os, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false) |
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| MolDraw2DSVG (int width, int height, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false) |
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void | setColour (const DrawColour &col) override |
| sets the current draw color More...
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void | finishDrawing () |
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void | drawLine (const Point2D &cds1, const Point2D &cds2) override |
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void | drawPolygon (const std::vector< Point2D > &cds) override |
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void | drawEllipse (const Point2D &cds1, const Point2D &cds2) override |
| draw an ellipse More...
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void | clearDrawing () override |
| clears the contents of the drawing More...
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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 More...
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std::string | getDrawingText () const |
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void | tagAtoms (const ROMol &mol) override |
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void | tagAtoms (const ROMol &mol, double radius, const std::map< std::string, std::string > &events={}) |
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void | addMoleculeMetadata (const ROMol &mol, int confId=-1) const |
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void | addMoleculeMetadata (const std::vector< ROMol * > &mols, const std::vector< int > confIds={}) const |
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void | drawAnnotation (const AnnotationType &annot) override |
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virtual void | tagAtoms (const ROMol &mol) |
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| MolDraw2D (int width, int height, int panelWidth, int panelHeight) |
| constructor for a particular size More...
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virtual | ~MolDraw2D () |
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virtual Point2D | getDrawCoords (const Point2D &mol_cds) const |
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virtual Point2D | getDrawCoords (int at_num) const |
| returns the drawing coordinates of a particular atom More...
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virtual Point2D | getAtomCoords (const std::pair< int, int > &screen_cds) const |
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virtual Point2D | getAtomCoords (const std::pair< double, double > &screen_cds) const |
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virtual Point2D | getAtomCoords (int at_num) const |
| returns the molecular coordinates of a particular atom More...
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virtual int | width () const |
| return the width of the drawing area. More...
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virtual int | height () const |
| return the height of the drawing area. More...
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virtual int | panelWidth () const |
| return the width of the drawing panels. More...
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virtual int | panelHeight () const |
| return the height of the drawing panels. More...
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virtual int | drawHeight () const |
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double | scale () const |
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void | calculateScale (int width, int height, const ROMol &mol, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1) |
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void | calculateScale (int width, int height, const std::vector< ROMol * > &mols, const std::vector< std::vector< int >> *highlight_atoms, const std::vector< std::map< int, double >> *highlight_radii, const std::vector< int > *confIds, std::vector< std::unique_ptr< RWMol >> &tmols) |
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void | centrePicture (int width, int height) |
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void | setScale (int width, int height, const Point2D &minv, const Point2D &maxv, const ROMol *mol=nullptr) |
| explicitly sets the scaling factors for the drawing More...
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void | setOffset (int x, int y) |
| sets the drawing offset (in drawing coords) More...
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Point2D | offset () const |
| returns the drawing offset (in drawing coords) More...
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Point2D | minPt () const |
| returns the minimum point of the drawing (in molecular coords) More...
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Point2D | range () const |
| returns the width and height of the grid (in molecular coords) More...
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virtual double | fontSize () const |
| font size in drawing coordinate units. That's probably pixels. More...
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virtual void | setFontSize (double new_size) |
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virtual DrawColour | colour () const |
| returns the current draw color More...
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virtual void | setDash (const DashPattern &patt) |
| sets the current dash pattern More...
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virtual const DashPattern & | dash () const |
| returns the current dash pattern More...
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virtual void | setLineWidth (int width) |
| sets the current line width More...
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virtual int | lineWidth () const |
| returns the current line width More...
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virtual void | getStringSize (const std::string &label, double &label_width, double &label_height) const |
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void | getLabelSize (const std::string &label, OrientType orient, double &label_width, double &label_height) const |
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void | getStringExtremes (const std::string &label, OrientType orient, const Point2D &cds, double &x_min, double &y_min, double &x_max, double &y_max) const |
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virtual void | drawString (const std::string &str, const Point2D &cds) |
| drawString centres the string on cds. More...
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virtual void | drawString (const std::string &str, const Point2D &cds, TextAlignType align) |
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virtual void | drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3) |
| draw a triangle More...
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virtual void | drawArc (const Point2D ¢re, double radius, double ang1, double ang2) |
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virtual void | drawArc (const Point2D ¢re, double xradius, double yradius, double ang1, double ang2) |
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virtual void | drawRect (const Point2D &cds1, const Point2D &cds2) |
| draw a rectangle More...
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virtual void | drawAttachmentLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=16) |
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virtual void | drawLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2) |
| draw a line where the ends are different colours More...
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virtual bool | fillPolys () const |
| set whether or not polygons are being filled More...
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virtual void | setFillPolys (bool val) |
| returns either or not polygons should be filled More...
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MolDrawOptions & | drawOptions () |
| returns our current drawing options More...
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const MolDrawOptions & | drawOptions () const |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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const std::vector< Point2D > & | atomCoords () const |
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const std::vector< std::pair< std::string, OrientType > > & | atomSyms () const |
| returns the atomic symbols of the current molecule More...
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virtual void | drawArrow (const Point2D &cds1, const Point2D &cds2, bool asPolygon=false, double frac=0.05, double angle=M_PI/6) |
| Draw an arrow with either lines or a filled head (when asPolygon is true) More...
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void | tabulaRasa () |
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virtual bool | supportsAnnotations () |
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bool | hasActiveAtmIdx () |
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int | getActiveAtmIdx1 () |
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int | getActiveAtmIdx2 () |
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void | setActiveAtmIdx (int at_idx1=-1, int at_idx2=-1) |
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virtual void | drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1) |
| draw a single molecule More...
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virtual void | drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, DrawColour > *highlight_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1) |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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virtual void | drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, DrawColour > *highlight_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1) |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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virtual void | drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1) |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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virtual void | drawMoleculeWithHighlights (const ROMol &mol, const std::string &legend, const std::map< int, std::vector< DrawColour >> &highlight_atom_map, const std::map< int, std::vector< DrawColour >> &highlight_bond_map, const std::map< int, double > &highlight_radii, const std::map< int, int > &highlight_linewidth_multipliers, int confId=-1) |
| draw molecule with multiple colours allowed per atom. More...
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virtual void | drawMolecules (const std::vector< ROMol * > &mols, const std::vector< std::string > *legends=nullptr, const std::vector< std::vector< int >> *highlight_atoms=nullptr, const std::vector< std::vector< int >> *highlight_bonds=nullptr, const std::vector< std::map< int, DrawColour >> *highlight_atom_maps=nullptr, const std::vector< std::map< int, DrawColour >> *highlight_bond_maps=nullptr, const std::vector< std::map< int, double >> *highlight_radii=nullptr, const std::vector< int > *confIds=nullptr) |
| draw multiple molecules in a grid More...
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virtual void | drawReaction (const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > *highlightColorsReactants=nullptr, const std::vector< int > *confIds=nullptr) |
| draw a ChemicalReaction More...
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