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RDKit
Open-source cheminformatics and machine learning.
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#include <MolDraw2DJS.h>
Public Member Functions | |
MolDraw2DJS (int width, int height, emscripten::val &context, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false) | |
void | drawLine (const Point2D &cds1, const Point2D &cds2) override |
draws a line from cds1 to cds2 using the current drawing style More... | |
void | drawPolygon (const std::vector< Point2D > &cds) override |
void | drawEllipse (const Point2D &cds1, const Point2D &cds2) override |
draw an ellipse More... | |
void | clearDrawing () override |
clears the contents of the drawing More... | |
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MolDraw2D (int width, int height, int panelWidth, int panelHeight) | |
constructor for a particular size More... | |
virtual | ~MolDraw2D () |
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... | |
virtual int | drawHeight () const |
double | scale () const |
returns the drawing scale (conversion from molecular coords -> drawing More... | |
void | calculateScale (int width, int height, const ROMol &mol, 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 (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) |
overload More... | |
void | centrePicture (int width, int height) |
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... | |
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 |
font size in drawing coordinate units. That's probably pixels. More... | |
virtual void | setFontSize (double new_size) |
virtual void | setColour (const DrawColour &col) |
sets the current draw color 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... | |
virtual void | getStringSize (const std::string &label, double &label_width, double &label_height) const |
void | getLabelSize (const std::string &label, OrientType orient, double &label_width, double &label_height) const |
void | getStringExtremes (const std::string &label, OrientType orient, const Point2D &cds, double &x_min, double &y_min, double &x_max, double &y_max) const |
virtual void | drawString (const std::string &str, const Point2D &cds) |
drawString centres the string on cds. More... | |
virtual void | drawString (const std::string &str, const Point2D &cds, TextAlignType align) |
virtual void | drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3) |
draw a triangle More... | |
virtual void | drawArc (const Point2D ¢re, double radius, double ang1, double ang2) |
virtual void | drawArc (const Point2D ¢re, double xradius, double yradius, double ang1, double ang2) |
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 either 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... | |
void | tabulaRasa () |
virtual bool | supportsAnnotations () |
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 | 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... | |
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... | |
Additional Inherited Members | |
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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, const std::vector< std::pair< DrawColour, DrawColour >> *bond_colours=nullptr) |
virtual void | drawAtomLabel (int atom_num, const DrawColour &draw_colour) |
virtual void | drawAnnotation (const std::string ¬e, const std::shared_ptr< StringRect > ¬e_rect) |
Point2D | calcPerpendicular (const Point2D &cds1, const Point2D &cds2) const |
void | calcDoubleBondLines (const ROMol &mol, double offset, const Bond *bond, const Point2D &at1_cds, const Point2D &at2_cds, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f) const |
bool | isLinearAtom (const Atom &atom) const |
void | calcTripleBondLines (double offset, const Bond *bond, const Point2D &at1_cds, const Point2D &at2_cds, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f) const |
virtual double | getDrawLineWidth () const |
void | get2DCoordsForReaction (ChemicalReaction &rxn, Point2D &arrowBegin, Point2D &arrowEnd, std::vector< double > &plusLocs, double spacing, const std::vector< int > *confIds) |
void | get2DCoordsMol (RWMol &mol, double &offset, double spacing, double &maxY, double &minY, int confId, bool shiftAgents, double coordScale) |
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std::unique_ptr< DrawText > | text_drawer_ |
std::vector< std::pair< std::string, std::string > > | d_metadata |
unsigned int | d_numMetadataEntries = 0 |
Definition at line 31 of file MolDraw2DJS.h.
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inline |
Definition at line 34 of file MolDraw2DJS.h.
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overridevirtual |
clears the contents of the drawing
Implements RDKit::MolDraw2D.
draw an ellipse
Reimplemented from RDKit::MolDraw2D.
draws a line from cds1
to cds2
using the current drawing style
Implements RDKit::MolDraw2D.
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overridevirtual |
draw a polygon. Note that if fillPolys() returns false, it doesn't close the path. If you want it to in that case, you do it explicitly yourself.
Implements RDKit::MolDraw2D.