25 #ifndef RDKITMOLDRAW2D_H
26 #define RDKITMOLDRAW2D_H
41 namespace MolDraw2D_detail {
62 MolDraw2D(
int width,
int height,
int panelWidth,
int panelHeight);
89 const ROMol &mol,
const std::string &legend,
90 const std::vector<int> *highlight_atoms,
91 const std::vector<int> *highlight_bonds,
92 const std::map<int, DrawColour> *highlight_atom_map =
nullptr,
93 const std::map<int, DrawColour> *highlight_bond_map =
nullptr,
94 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
98 const ROMol &mol,
const std::vector<int> *highlight_atoms =
nullptr,
99 const std::map<int, DrawColour> *highlight_map =
nullptr,
100 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
104 const ROMol &mol,
const std::string &legend,
105 const std::vector<int> *highlight_atoms =
nullptr,
106 const std::map<int, DrawColour> *highlight_map =
nullptr,
107 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
111 const ROMol &mol,
const std::vector<int> *highlight_atoms,
112 const std::vector<int> *highlight_bonds,
113 const std::map<int, DrawColour> *highlight_atom_map =
nullptr,
114 const std::map<int, DrawColour> *highlight_bond_map =
nullptr,
115 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
135 const ROMol &mol,
const std::string &legend,
136 const std::map<
int, std::vector<DrawColour>> &highlight_atom_map,
137 const std::map<
int, std::vector<DrawColour>> &highlight_bond_map,
138 const std::map<int, double> &highlight_radii,
139 const std::map<int, int> &highlight_linewidth_multipliers,
169 const std::vector<ROMol *> &mols,
170 const std::vector<std::string> *legends =
nullptr,
171 const std::vector<std::vector<int>> *highlight_atoms =
nullptr,
172 const std::vector<std::vector<int>> *highlight_bonds =
nullptr,
173 const std::vector<std::map<int, DrawColour>> *highlight_atom_maps =
175 const std::vector<std::map<int, DrawColour>> *highlight_bond_maps =
177 const std::vector<std::map<int, double>> *highlight_radii =
nullptr,
178 const std::vector<int> *confIds =
nullptr);
194 const std::vector<DrawColour> *highlightColorsReactants =
nullptr,
195 const std::vector<int> *confIds =
nullptr);
210 bool rawCoords =
false) = 0;
218 bool rawCoords =
false) = 0;
230 bool rawCoords =
false);
233 const Point2D &cds3,
bool rawCoords =
false);
236 bool rawCoords =
false);
242 double ang2,
bool rawCoords =
false);
245 double ang1,
double ang2,
bool rawCoords =
false);
248 bool rawCoords =
false);
253 unsigned int nSegments = 16,
254 bool rawCoords =
false);
258 unsigned int nSegments = 16,
259 double vertOffset = 0.05,
bool rawCoords =
false);
262 bool asPolygon =
false,
double frac = 0.05,
263 double angle =
M_PI / 6,
265 bool rawCoords =
false);
268 const DrawColour &col,
bool rawCoords =
false);
272 bool rawCoords =
false);
277 bool rawCoords =
false);
303 const std::pair<double, double> &screen_cds)
const;
312 const std::vector<std::pair<std::string, MolDraw2D_detail::OrientType>>
316 virtual int width()
const {
return width_; }
318 virtual int height()
const {
return height_; }
323 virtual int drawHeight()
const {
return panel_height_ - legend_height_; }
333 const ROMol *mol =
nullptr);
361 virtual void setLineWidth(
double width) { drawOptions().bondLineWidth = width; }
363 virtual double lineWidth()
const {
return drawOptions().bondLineWidth; }
373 double &label_height)
const;
378 double &label_height)
const;
382 const Point2D &cds,
double &x_min,
double &y_min,
383 double &x_max,
double &y_max)
const;
408 activeBndIdx_ = (bnd_idx < 0 ? -1 : bnd_idx);
411 d_activeClass = actClass;
418 bool needs_init_ =
true;
420 unsigned int d_numMetadataEntries = 0;
425 virtual void initDrawing() = 0;
426 virtual void initTextDrawer(
bool noFreetype) = 0;
434 void getReactionDrawMols(
436 const std::vector<DrawColour> *highlightColorsReactants,
437 const std::vector<int> *confIds,
438 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &reagents,
439 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &products,
440 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &agents,
444 void makeReactionComponents(
445 std::vector<RDKit::ROMOL_SPTR>
const &bits,
446 const std::vector<int> *confIds,
int heightToUse,
447 std::map<int, DrawColour> &atomColours,
448 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &dms,
449 double &minScale,
double &minFontScale);
452 void makeReactionDrawMol(
453 RWMol &mol,
int confId,
int molHeight,
454 const std::vector<int> &highlightAtoms,
455 const std::vector<int> &highlightBonds,
456 const std::map<int, DrawColour> &highlightAtomMap,
457 const std::map<int, DrawColour> &highlightBondMap,
458 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &mols);
462 void calcReactionOffsets(
463 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &reagents,
464 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &products,
465 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &agents,
466 int &plusWidth, std::vector<Point2D> &offsets,
Point2D &arrowBeg,
469 int drawReactionPart(
470 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> &reactBit,
471 int plusWidth,
int initOffset,
const std::vector<Point2D> &offsets);
474 void findReactionHighlights(
476 const std::vector<DrawColour> *highlightColorsReactants,
477 std::map<int, DrawColour> &atomColours)
const;
479 int width_, height_, panel_width_, panel_height_, legend_height_;
482 bool forceScale_ =
false;
483 double scale_, fontScale_;
484 int x_offset_, y_offset_;
492 std::vector<std::shared_ptr<MolDraw2D_detail::DrawMol>> drawMols_;
498 std::unique_ptr<MolDraw2D_detail::DrawMol> globalDrawTrans_;
507 void setupTextDrawer();
509 virtual void updateMetadata(
const ROMol &mol,
int confId) {
#define RDUNUSED_PARAM(x)
pulls in the core RDKit functionality
This is a class for storing and applying general chemical reactions.
MolDraw2D is the base class for doing 2D renderings of molecules.
virtual void tagAtoms(const ROMol &mol)
void setActiveBndIdx(int bnd_idx=-1)
MolDraw2D & operator=(MolDraw2D &&rhs)=delete
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.
void setScale(int width, int height, const Point2D &minv, const Point2D &maxv, const ROMol *mol=nullptr)
virtual int panelWidth() const
return the width of the drawing panels.
virtual void drawLine(const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, bool rawCoords=false)
draw a line where the ends are different colours
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
virtual double getDrawLineWidth() const
virtual void setFontSize(double new_size)
virtual Point2D getAtomCoords(int at_num) const
virtual void getStringSize(const std::string &label, double &label_width, double &label_height) const
virtual void drawArrow(const Point2D &cds1, const Point2D &cds2, bool asPolygon=false, double frac=0.05, double angle=M_PI/6, const DrawColour &col=DrawColour(0.0, 0.0, 0.0), bool rawCoords=false)
Draw an arrow with either lines or a filled head (when asPolygon is true)
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 o...
bool hasActiveBndIdx() const
virtual int drawHeight() const
MolDraw2D & operator=(const MolDraw2D &rhs)=delete
int getActiveAtmIdx2() const
virtual void drawReaction(const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > *highlightColorsReactants=nullptr, const std::vector< int > *confIds=nullptr)
draw a ChemicalReaction
virtual void drawLine(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)=0
MolDraw2D(int width, int height, int panelWidth, int panelHeight)
constructor for a particular size
void getLabelSize(const std::string &label, MolDraw2D_detail::OrientType orient, double &label_width, double &label_height) const
const std::vector< std::pair< std::string, MolDraw2D_detail::OrientType > > & atomSyms() const
returns the atomic symbols of the activeMolIdx_ molecule
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 o...
std::unique_ptr< MolDraw2D_detail::DrawText > text_drawer_
virtual double lineWidth() const
returns the current line width
void getStringExtremes(const std::string &label, MolDraw2D_detail::OrientType orient, const Point2D &cds, double &x_min, double &y_min, double &x_max, double &y_max) const
virtual bool fillPolys() const
set whether or not polygons are being filled
virtual void drawWavyLine(const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, unsigned int nSegments=16, double vertOffset=0.05, bool rawCoords=false)
draw a wavy line like that used to indicate unknown stereochemistry
virtual void drawPlus(const Point2D &cds, int plusWidth, const DrawColour &col, bool rawCoords=false)
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
virtual bool supportsAnnotations() const
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 o...
virtual int height() const
return the height of the drawing area.
virtual void setDash(const DashPattern &patt)
sets the current dash pattern
virtual void drawString(const std::string &str, const Point2D &cds, bool rawCoords=false)
drawString centres the string on cds.
MolDraw2D(MolDraw2D &&rhs)=delete
virtual DrawColour colour() const
returns the current draw color
virtual void drawArc(const Point2D ¢re, double radius, double ang1, double ang2, bool rawCoords=false)
virtual void setColour(const DrawColour &col)
sets the current draw color
int getActiveAtmIdx1() const
Point2D range() const
returns the width and height of the grid (in molecular coords)
MolDraw2D(const MolDraw2D &rhs)=delete
MolDrawOptions & drawOptions()
returns our current drawing options
virtual Point2D getDrawCoords(const Point2D &mol_cds) const
virtual void drawTriangle(const Point2D &cds1, const Point2D &cds2, const Point2D &cds3, bool rawCoords=false)
draw a triangle
virtual void drawString(const std::string &str, const Point2D &cds, MolDraw2D_detail::TextAlignType align, bool rawCoords=false)
virtual Point2D getDrawCoords(int at_num) const
returns the drawing coordinates of a particular atom
virtual Point2D getAtomCoords(const std::pair< int, int > &screen_cds) const
std::string d_activeClass
virtual void drawAttachmentLine(const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=16, bool rawCoords=false)
void setOffset(int x, int y)
sets the drawing offset (in drawing coords)
virtual void setLineWidth(double width)
sets the current line width
void setActiveClass(std::string actClass=std::string(""))
virtual Point2D getAtomCoords(const std::pair< double, double > &screen_cds) const
virtual int width() const
return the width of the drawing area.
virtual void setFillPolys(bool val)
returns either or not polygons should be filled
virtual void drawRect(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)
draw a rectangle given two opposite corners
virtual void drawPolygon(const std::vector< Point2D > &cds, bool rawCoords=false)=0
virtual void drawEllipse(const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)
draw an ellipse
void setActiveMolIdx(int newIdx)
virtual int panelHeight() const
return the height of the drawing panels.
virtual void clearDrawing()
clears the contents of the drawing
Point2D minPt() const
returns the minimum point of the drawing (in molecular coords)
void setActiveAtmIdx(int at_idx1=-1, int at_idx2=-1)
Point2D offset() const
returns the drawing offset (in drawing coords)
bool hasActiveAtmIdx() const
std::vector< std::pair< std::string, std::string > > d_metadata
int getActiveBndIdx() const
virtual const DashPattern & dash() const
returns the current dash pattern
virtual double fontSize() const
font size in drawing coordinate units. That's probably pixels.
std::string getActiveClass() const
void setScale(double newScale)
explicitly sets the scaling factors for the drawing
const std::vector< Point2D > & atomCoords() const
virtual void drawArc(const Point2D ¢re, double xradius, double yradius, double ang1, double ang2, bool rawCoords=false)
const MolDrawOptions & drawOptions() const
This is an overloaded member function, provided for convenience. It differs from the above function o...
RWMol is a molecule class that is intended to be edited.
#define RDKIT_MOLDRAW2D_EXPORT
std::vector< double > DashPattern
void setMonochromeMode(MolDrawOptions &opts, const DrawColour &fgColour, const DrawColour &bgColour)
void assignDarkModePalette(ColourPalette &palette)
void setDarkMode(MolDrawOptions &opts)
DrawColour variableAttachmentColour
ColourPalette atomColourPalette
DrawColour backgroundColour
DrawColour annotationColour