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RDKit
Open-source cheminformatics and machine learning.
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#include <MolDraw2Dwx.h>
Public Member Functions | |
MolDraw2Dwx (int width, int height, wxDC &dc, int panelWidth=-1, int panelHeight=-1) | |
void | setFontSize (double new_size) |
void | setColour (const DrawColour &col) |
sets the current draw color More... | |
void | drawLine (const Point2D &cds1, const Point2D &cds2) |
draws a line from cds1 to cds2 using the current drawing style More... | |
void | drawChar (char c, const Point2D &cds) |
void | drawPolygon (const std::vector< Point2D > &cds) |
draw a polygon More... | |
void | clearDrawing () |
clears the contes of the drawingd] More... | |
void | getStringSize (const std::string &label, double &label_width, double &label_height) const |
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MolDraw2D (int width, int height, int panelWidth, int panelHeight) | |
constructor for a particular size More... | |
virtual | ~MolDraw2D () |
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... | |
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... | |
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... | |
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... | |
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... | |
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... | |
virtual Point2D | getDrawCoords (const Point2D &mol_cds) const |
virtual Point2D | getDrawCoords (int at_num) const |
returns the drawing coordinates of a particular atom More... | |
virtual Point2D | getAtomCoords (const std::pair< int, int > &screen_cds) const |
virtual Point2D | getAtomCoords (const std::pair< double, double > &screen_cds) const |
virtual Point2D | getAtomCoords (int at_num) const |
returns the molecular coordinates of a particular atom More... | |
virtual int | width () const |
return the width of the drawing area. More... | |
virtual int | height () const |
return the height of the drawing area. More... | |
virtual int | panelWidth () const |
return the width of the drawing panels. More... | |
virtual int | panelHeight () const |
return the height of the drawing panels. More... | |
double | scale () const |
returns the drawing scale (conversion from molecular coords -> drawing More... | |
void | calculateScale (int width, int height, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, double > *highlight_radii=nullptr) |
calculates the drawing scale (conversion from molecular coords -> drawing More... | |
void | calculateScale () |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
void | setScale (int width, int height, const Point2D &minv, const Point2D &maxv) |
explicitly sets the scaling factors for the drawing More... | |
void | setOffset (int x, int y) |
sets the drawing offset (in drawing coords) More... | |
Point2D | offset () const |
returns the drawing offset (in drawing coords) More... | |
Point2D | minPt () const |
returns the minimum point of the drawing (in molecular coords) More... | |
Point2D | range () const |
returns the width and height of the grid (in molecular coords) More... | |
virtual double | fontSize () const |
returns the font size (in nolecule units) More... | |
virtual DrawColour | colour () const |
returns the current draw color More... | |
virtual void | setDash (const DashPattern &patt) |
sets the current dash pattern More... | |
virtual const DashPattern & | dash () const |
returns the current dash pattern More... | |
virtual void | setLineWidth (int width) |
sets the current line width More... | |
virtual int | lineWidth () const |
returns the current line width More... | |
bool | setStringDrawMode (const std::string &instring, TextDrawType &draw_mode, int &i) const |
virtual void | drawString (const std::string &str, const Point2D &cds) |
drawString centres the string on cds. More... | |
virtual void | drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3) |
draw a triange More... | |
virtual void | drawEllipse (const Point2D &cds1, const Point2D &cds2) |
draw an ellipse More... | |
virtual void | drawRect (const Point2D &cds1, const Point2D &cds2) |
draw a rectangle More... | |
virtual void | drawAttachmentLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=16) |
virtual void | drawWavyLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, unsigned int nSegments=16, double vertOffset=0.05) |
draw a wavy line like that used to indicate unknown stereochemistry More... | |
virtual void | tagAtoms (const ROMol &mol) |
virtual bool | fillPolys () const |
set whether or not polygons are being filled More... | |
virtual void | setFillPolys (bool val) |
returns ehther or not polygons should be filled More... | |
MolDrawOptions & | drawOptions () |
returns our current drawing options More... | |
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... | |
const std::vector< Point2D > & | atomCoords () const |
const std::vector< std::pair< std::string, OrientType > > & | atomSyms () const |
returns the atomic symbols of the current molecule More... | |
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... | |
Additional Inherited Members | |
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enum | OrientType { C = 0, N, E, S, W } |
enum | TextDrawType { TextDrawNormal = 0, TextDrawSuperscript, TextDrawSubscript } |
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virtual void | doContinuousHighlighting (const ROMol &mol, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, const std::map< int, DrawColour > *highlight_atom_map, const std::map< int, DrawColour > *highlight_bond_map, const std::map< int, double > *highlight_radii) |
virtual void | highlightCloseContacts () |
virtual 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) |
Point2D | calcPerpendicular (const Point2D &cds1, const Point2D &cds2) |
Definition at line 28 of file MolDraw2Dwx.h.
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inline |
Definition at line 30 of file MolDraw2Dwx.h.
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inlinevirtual |
clears the contes of the drawingd]
Implements RDKit::MolDraw2D.
Definition at line 82 of file MolDraw2Dwx.h.
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inlinevirtual |
Implements RDKit::MolDraw2D.
Definition at line 67 of file MolDraw2Dwx.h.
References RDGeom::Point2D::x, and RDGeom::Point2D::y.
draws a line from cds1
to cds2
using the current drawing style
Implements RDKit::MolDraw2D.
Definition at line 61 of file MolDraw2Dwx.h.
References RDGeom::Point2D::x, and RDGeom::Point2D::y.
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inlinevirtual |
draw a polygon
Implements RDKit::MolDraw2D.
Definition at line 71 of file MolDraw2Dwx.h.
References PRECONDITION, RDGeom::Point2D::x, and RDGeom::Point2D::y.
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inlinevirtual |
using the current scale, work out the size of the label in molecule coordinates.
Bear in mind when implementing this, that, for example, NH2 will appear as NH2 to convey that the 2 is a subscript, and this needs to accounted for in the width and height.
Implements RDKit::MolDraw2D.
Definition at line 93 of file MolDraw2Dwx.h.
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inlinevirtual |
sets the current draw color
Reimplemented from RDKit::MolDraw2D.
Definition at line 50 of file MolDraw2Dwx.h.
References RDKit::MolDraw2D::setColour().
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inlinevirtual |
set font size in molecule coordinate units. That's probably Angstrom for RDKit.
Reimplemented from RDKit::MolDraw2D.
Definition at line 41 of file MolDraw2Dwx.h.
References RDKit::MolDraw2D::setFontSize().