![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <MolDraw2DSVG.h>
Public Member Functions | |
MolDraw2DSVG (int width, int height, std::ostream &os, int panelWidth=-1, int panelHeight=-1) | |
MolDraw2DSVG (int width, int height, int panelWidth=-1, int panelHeight=-1) | |
void | setFontSize (double new_size) |
void | setColour (const DrawColour &col) |
sets the current draw color More... | |
void | finishDrawing () |
void | drawLine (const Point2D &cds1, const Point2D &cds2) |
draws a line from cds1 to cds2 using the current drawing style More... | |
void | drawString (const std::string &str, const Point2D &cds) |
drawString centres the string on cds. More... | |
void | drawPolygon (const std::vector< Point2D > &cds) |
draw a polygon More... | |
void | drawEllipse (const Point2D &cds1, const Point2D &cds2) |
draw an ellipse More... | |
void | clearDrawing () |
clears the contes of the drawingd] More... | |
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... | |
void | getStringSize (const std::string &label, double &label_width, double &label_height) const |
std::string | getDrawingText () const |
void | tagAtoms (const ROMol &mol) |
void | addMoleculeMetadata (const ROMol &mol, int confId=-1) const |
void | addMoleculeMetadata (const std::vector< ROMol *> &mols, const std::vector< int > confIds={}) const |
![]() | |
MolDraw2D (int width, int height, int panelWidth=-1, int panelHeight=-1) | |
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=NULL, const std::map< int, DrawColour > *highlight_bond_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1) |
draw a single molecule More... | |
virtual void | drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms=NULL, const std::map< int, DrawColour > *highlight_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1) |
virtual void | drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms=NULL, const std::map< int, DrawColour > *highlight_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1) |
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=NULL, const std::map< int, DrawColour > *highlight_bond_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1) |
virtual void | drawMolecules (const std::vector< ROMol *> &mols, const std::vector< std::string > *legends=NULL, const std::vector< std::vector< int > > *highlight_atoms=NULL, const std::vector< std::vector< int > > *highlight_bonds=NULL, const std::vector< std::map< int, DrawColour > > *highlight_atom_maps=NULL, const std::vector< std::map< int, DrawColour > > *highlight_bond_maps=NULL, const std::vector< std::map< int, double > > *highlight_radii=NULL, const std::vector< int > *confIds=NULL) |
draw multiple molecules in a grid More... | |
virtual void | drawReaction (const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > *highlightColorsReactants=NULL, const std::vector< int > *confIds=NULL) |
draw a ChemicalReaction 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) |
calculates the drawing scale (conversion from molecular coords -> drawing More... | |
void | calculateScale () |
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 () |
returns the drawing offset (in drawing 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 | drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3) |
draw a triange 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 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 |
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 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... | |
Additional Inherited Members | |
![]() | |
enum | OrientType { C = 0, N, E, S, W } |
enum | TextDrawType { TextDrawNormal = 0, TextDrawSuperscript, TextDrawSubscript } |
![]() | |
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 () |
Point2D | calcPerpendicular (const Point2D &cds1, const Point2D &cds2) |
Definition at line 27 of file MolDraw2DSVG.h.
|
inline |
Definition at line 30 of file MolDraw2DSVG.h.
|
inline |
Definition at line 36 of file MolDraw2DSVG.h.
void RDKit::MolDraw2DSVG::addMoleculeMetadata | ( | const ROMol & | mol, |
int | confId = -1 |
||
) | const |
void RDKit::MolDraw2DSVG::addMoleculeMetadata | ( | const std::vector< ROMol *> & | mols, |
const std::vector< int > | confIds = {} |
||
) | const |
|
virtual |
clears the contes of the drawingd]
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.
|
virtual |
draw a polygon
Implements RDKit::MolDraw2D.
|
virtual |
drawString centres the string on cds.
Reimplemented from RDKit::MolDraw2D.
|
virtual |
draw a wavy line like that used to indicate unknown stereochemistry
Reimplemented from RDKit::MolDraw2D.
void RDKit::MolDraw2DSVG::finishDrawing | ( | ) |
|
inline |
Definition at line 68 of file MolDraw2DSVG.h.
|
virtual |
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.
|
virtual |
sets the current draw color
Reimplemented from RDKit::MolDraw2D.
|
virtual |
set font size in molecule coordinate units. That's probably Angstrom for RDKit.
Reimplemented from RDKit::MolDraw2D.
|
virtual |
adds additional information about the atoms to the output. Does not make sense for all renderers.
Reimplemented from RDKit::MolDraw2D.