#include <DrawMol.h>

Inheritance diagram for RDKit::MolDraw2D_detail::DrawMol:

Public Member Functions
virtual	~DrawMol ()=default

	DrawMol (const ROMol &mol, const std::string &legend, int width, int height, const MolDrawOptions &drawOptions, DrawText &textDrawer, const std::vector< int > highlightAtoms=nullptr, const std::vector< int > highlightBonds=nullptr, const std::map< int, DrawColour > highlightAtomMap=nullptr, const std::map< int, DrawColour > highlightBondMap=nullptr, const std::vector< std::pair< DrawColour, DrawColour > > bondColours=nullptr, const std::map< int, double > highlight_radii=nullptr, bool includeAnnotations=true, int confId=-1, bool isReactionMol=false)

	DrawMol (int width, int height, const MolDrawOptions &drawOptions, DrawText &textDrawer, double xmin, double xmax, double ymin, double ymax, double scale, double fontscale)

	DrawMol (const DrawMol &)=delete

	DrawMol (DrawMol &&)=delete

DrawMol &	operator= (const DrawMol &)=delete

DrawMol &	operator= (DrawMol &&)=delete

void	createDrawObjects ()

void	finishCreateDrawObjects ()

void	initDrawMolecule (const ROMol &mol)

void	extractAll (double scale)

void	extractAtomCoords ()

void	extractAtomSymbols ()

void	extractBonds ()

virtual void	extractHighlights (double scale)

void	extractRegions ()

void	extractAttachments ()

void	extractMolNotes ()

void	extractCIPCodes (bool showAllCIPCodes)

void	extractStereoGroups ()

void	extractAtomNotes ()

void	extractBondNotes ()

void	extractRadicals ()

void	extractSGroupData ()

void	extractVariableBonds ()

void	extractBrackets ()

void	extractLinkNodes ()

void	extractCloseContacts ()

void	resolveAtomSymbolClashes ()

void	calculateScale ()

void	findExtremes ()

void	changeToDrawCoords ()

void	draw (MolDraw2D &drawer) const

void	drawRadicals (MolDraw2D &drawer) const

void	resetEverything ()

void	shrinkToFit (bool withPadding=true)

std::pair< std::string, OrientType >	getAtomSymbolAndOrientation (const Atom &atom) const

std::string	getAtomSymbol (const Atom &atom, OrientType orientation) const

OrientType	getAtomOrientation (const Atom &atom) const

void	partitionForLegend ()

void	extractLegend ()

void	calcMeanBondLength ()

void	makeStandardBond (Bond *bond, double doubleBondOffset)

void	makeQueryBond (Bond *bond, double doubleBondOffset)

void	makeDoubleBondLines (Bond *bond, double doubleBondOffset, const std::pair< DrawColour, DrawColour > &cols)

void	makeTripleBondLines (Bond *bond, double doubleBondOffset, const std::pair< DrawColour, DrawColour > &cols)

void	makeWedgedBond (Bond *bond, const std::pair< DrawColour, DrawColour > &cols)

void	makeWavyBond (Bond *bond, double offset, const std::pair< DrawColour, DrawColour > &cols)

void	makeDativeBond (Bond *bond, double offset, const std::pair< DrawColour, DrawColour > &cols)

void	makeZeroBond (Bond *bond, const std::pair< DrawColour, DrawColour > &cols, const DashPattern &dashPattern)

void	adjustBondEndsForLabels (int begAtIdx, int endAtIdx, Point2D &begCds, Point2D &endCds) const

void	newBondLine (const Point2D &pt1, const Point2D &pt2, const DrawColour &col1, const DrawColour &col2, int atom1Idx, int atom2Idx, int bondIdx, const DashPattern &dashPattern)

std::pair< DrawColour, DrawColour >	getBondColours (Bond *bond)

void	makeContinuousHighlights (double scale)

void	makeAtomCircleHighlights ()

void	makeAtomEllipseHighlights (double lineWidth)

void	makeBondHighlightLines (double lineWidth, double scale)

void	calcAnnotationPosition (const Atom *atom, DrawAnnotation &annot) const

void	calcAnnotationPosition (const Bond *bond, DrawAnnotation &annot) const

double	getNoteStartAngle (const Atom *atom) const

int	doesNoteClash (const DrawAnnotation &annot) const

int	doesRectClash (const StringRect &rect, double padding) const

OrientType	calcRadicalRect (const Atom *atom, StringRect &rad_rect) const

void	getDrawTransformers (Point2D &trans, Point2D &scale, Point2D &toCentre) const

Point2D	getDrawCoords (const Point2D &atCds, const Point2D &trans, const Point2D &scaleFactor, const Point2D &toCentre) const

Point2D	getDrawCoords (const Point2D &atCds) const

Point2D	getDrawCoords (int atnum) const

Point2D	getAtomCoords (const Point2D &screenCds) const

Point2D	getAtomCoords (int atnum) const

double	getScale () const

double	getFontScale () const

void	setScale (double newScale, double newFontScale, bool ignoreFontLimits=true)

void	setTransformation (const DrawMol &sourceMol)

void	setOffsets (double xOffset, double yOffset)

void	tagAtomsWithCoords ()

void	transformAll (const Point2D trans=nullptr, Point2D scale=nullptr, const Point2D *toCentre=nullptr)

Point2D	transformPoint (const Point2D &pt, const Point2D trans=nullptr, Point2D scale=nullptr, const Point2D *toCentre=nullptr) const

void	calcDoubleBondLines (double offset, const Bond &bond, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f) const

void	bondInsideRing (const Bond &bond, double offset, Point2D &l2s, Point2D &l2f) const

void	bondNonRing (const Bond &bond, double offset, Point2D &l2s, Point2D &l2f) const

void	doubleBondTerminal (Atom at1, Atom at2, double offset, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f) const

Point2D	doubleBondEnd (unsigned int at1, unsigned int at2, unsigned int at3, double offset, bool trunc) const

void	calcTripleBondLines (double offset, const Bond &bond, Point2D &l1s, Point2D &l1f, Point2D &l2s, Point2D &l2f)

void	findOtherBondVecs (const Atom atom, const Atom otherAtom, std::vector< Point2D > &otherBondVecs) const

void	adjustBondsOnSolidWedgeEnds ()

void	smoothBondJoins ()

void	makeHighlightEnd (const Atom end1, const Atom end2, double lineWidth, const std::vector< Atom * > &end1HighNbrs, std::vector< Point2D > &points)

DrawColour	getColour (int atom_idx) const

Public Attributes
const MolDrawOptions &	drawOptions_

DrawText &	textDrawer_

double	marginPadding_

std::vector< int >	highlightAtoms_

std::vector< int >	highlightBonds_

std::map< int, DrawColour >	highlightAtomMap_

std::map< int, DrawColour >	highlightBondMap_

std::vector< std::pair< DrawColour, DrawColour > >	bondColours_

std::map< int, double >	highlightRadii_

bool	includeAnnotations_

bool	isReactionMol_

std::string	legend_

std::unique_ptr< RWMol >	drawMol_

int	confId_

std::vector< Point2D >	atCds_

std::vector< std::unique_ptr< DrawShape > >	bonds_

std::vector< std::unique_ptr< DrawShape > >	preShapes_

std::vector< std::unique_ptr< DrawShape > >	postShapes_

std::vector< int >	atomicNums_

std::vector< std::pair< std::string, OrientType > >	atomSyms_

std::vector< std::unique_ptr< AtomSymbol > >	atomLabels_

std::vector< std::unique_ptr< DrawShape > >	highlights_

std::vector< std::unique_ptr< DrawAnnotation > >	annotations_

std::vector< std::unique_ptr< DrawAnnotation > >	legends_

std::vector< std::tuple< StringRect, OrientType, int > >	radicals_

std::vector< int >	singleBondLines_

int	width_

int	height_

int	drawWidth_

int	drawHeight_

double	scale_

double	fontScale_

double	xMin_

double	yMin_

double	xMax_

double	yMax_

double	xRange_

double	yRange_

double	xOffset_ = 0.0

double	yOffset_ = 0.0

double	meanBondLength_ = 0.0

int	molHeight_

int	legendHeight_ = 0

bool	drawingInitialised_ = false

int	activeAtmIdxOffset_ = 0

int	activeBndIdxOffset_ = 0

bool	flexiCanvasX_ = false

bool	flexiCanvasY_ = false

Detailed Description

Definition at line 39 of file DrawMol.h.

Constructor & Destructor Documentation

◆ ~DrawMol()

virtual RDKit::MolDraw2D_detail::DrawMol::~DrawMol ( )

virtualdefault

◆ DrawMol() [1/4]

RDKit::MolDraw2D_detail::DrawMol::DrawMol	(	const ROMol &	mol,
		const std::string &	legend,
		int	width,
		int	height,
		const MolDrawOptions &	drawOptions,
		DrawText &	textDrawer,
		const std::vector< int > *	highlightAtoms = nullptr,
		const std::vector< int > *	highlightBonds = nullptr,
		const std::map< int, DrawColour > *	highlightAtomMap = nullptr,
		const std::map< int, DrawColour > *	highlightBondMap = nullptr,
		const std::vector< std::pair< DrawColour, DrawColour > > *	bondColours = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		bool	includeAnnotations = true,
		int	confId = -1,
		bool	isReactionMol = false )

Parameters

mol	: the molecule to draw
legend	: the legend (to be drawn under the molecule)
width	: width (in pixels) of the rendering set this to -1 to have the canvas size set automatically
height	: height (in pixels) of the rendering set this to -1 to have the canvas size set automatically
drawOptions	: a MolDrawOptions object from the owning MolDraw2D
textDrawer	: a DrawText object from the owning MolDraw2D
highlightAtoms	: (optional) vector of atom ids to highlight
highlightBonds	: (optional) vector of bond ids to highlight
highlightAtomMap	: (optional) map from atomId -> DrawColour providing the highlight colors. If not provided the default highlight colour from `drawOptions()` will be used.
highlightBondMap	: (optional) map from bondId -> DrawColour providing the highlight colors. If not provided the default highlight colour from `drawOptions()` will be used.
highlightRadii	: (optional) map from atomId -> radius (in molecule coordinates) for the radii of atomic highlights. If not provided the default value from `drawOptions()` will be used.
confId	: (optional) conformer ID to be used for atomic coordinates

Referenced by DrawMol(), DrawMol(), RDKit::MolDraw2D_detail::DrawMolMCH::DrawMolMCH(), RDKit::MolDraw2D_detail::DrawMolMCH::DrawMolMCH(), operator=(), operator=(), RDKit::MolDraw2D_detail::DrawMolMCH::operator=(), RDKit::MolDraw2D_detail::DrawMolMCH::operator=(), and setTransformation().

◆ DrawMol() [2/4]

RDKit::MolDraw2D_detail::DrawMol::DrawMol	(	int	width,
		int	height,
		const MolDrawOptions &	drawOptions,
		DrawText &	textDrawer,
		double	xmin,
		double	xmax,
		double	ymin,
		double	ymax,
		double	scale,
		double	fontscale )

Make a DrawMol when there's no molecule to draw, but we still want a DrawMol in the MolDraw2D for scale, conversion of atom coords to draw coords etc. And so DrawMol starts sounding like a poor name for the class.

Parameters

width	: width (in pixels) of the rendering
height	: height (in pixels) of the rendering
drawOptions	: a MolDrawOptions object from the owning MolDraw2D
textDrawer	: a DrawText object from the owning MolDraw2D
xmin	: minimum value expected in X
xmax	: miaximum value expected in X
ymin	: minimum value expected in Y
ymax	: maximum value expected in Y
scale	: scale to use
fontscale	: font scale to use

◆ DrawMol() [3/4]

RDKit::MolDraw2D_detail::DrawMol::DrawMol ( const DrawMol & )

delete

References DrawMol().

◆ DrawMol() [4/4]

RDKit::MolDraw2D_detail::DrawMol::DrawMol ( DrawMol && )

delete

References DrawMol().

Member Function Documentation

◆ adjustBondEndsForLabels()

void RDKit::MolDraw2D_detail::DrawMol::adjustBondEndsForLabels	(	int	begAtIdx,
		int	endAtIdx,
		Point2D &	begCds,
		Point2D &	endCds ) const

◆ adjustBondsOnSolidWedgeEnds()

void RDKit::MolDraw2D_detail::DrawMol::adjustBondsOnSolidWedgeEnds ( )

◆ bondInsideRing()

void RDKit::MolDraw2D_detail::DrawMol::bondInsideRing	(	const Bond &	bond,
		double	offset,
		Point2D &	l2s,
		Point2D &	l2f ) const

◆ bondNonRing()

void RDKit::MolDraw2D_detail::DrawMol::bondNonRing	(	const Bond &	bond,
		double	offset,
		Point2D &	l2s,
		Point2D &	l2f ) const

◆ calcAnnotationPosition() [1/2]

void RDKit::MolDraw2D_detail::DrawMol::calcAnnotationPosition	(	const Atom *	atom,
		DrawAnnotation &	annot ) const

◆ calcAnnotationPosition() [2/2]

void RDKit::MolDraw2D_detail::DrawMol::calcAnnotationPosition	(	const Bond *	bond,
		DrawAnnotation &	annot ) const

◆ calcDoubleBondLines()

void RDKit::MolDraw2D_detail::DrawMol::calcDoubleBondLines	(	double	offset,
		const Bond &	bond,
		Point2D &	l1s,
		Point2D &	l1f,
		Point2D &	l2s,
		Point2D &	l2f ) const

◆ calcMeanBondLength()

void RDKit::MolDraw2D_detail::DrawMol::calcMeanBondLength ( )

◆ calcRadicalRect()

OrientType RDKit::MolDraw2D_detail::DrawMol::calcRadicalRect	(	const Atom *	atom,
		StringRect &	rad_rect ) const

◆ calcTripleBondLines()

void RDKit::MolDraw2D_detail::DrawMol::calcTripleBondLines	(	double	offset,
		const Bond &	bond,
		Point2D &	l1s,
		Point2D &	l1f,
		Point2D &	l2s,
		Point2D &	l2f )

◆ calculateScale()

void RDKit::MolDraw2D_detail::DrawMol::calculateScale ( )

◆ changeToDrawCoords()

void RDKit::MolDraw2D_detail::DrawMol::changeToDrawCoords ( )

◆ createDrawObjects()

void RDKit::MolDraw2D_detail::DrawMol::createDrawObjects ( )

◆ doesNoteClash()

int RDKit::MolDraw2D_detail::DrawMol::doesNoteClash ( const DrawAnnotation & annot ) const

◆ doesRectClash()

int RDKit::MolDraw2D_detail::DrawMol::doesRectClash	(	const StringRect &	rect,
		double	padding ) const

◆ doubleBondEnd()

Point2D RDKit::MolDraw2D_detail::DrawMol::doubleBondEnd	(	unsigned int	at1,
		unsigned int	at2,
		unsigned int	at3,
		double	offset,
		bool	trunc ) const

◆ doubleBondTerminal()

void RDKit::MolDraw2D_detail::DrawMol::doubleBondTerminal	(	Atom *	at1,
		Atom *	at2,
		double	offset,
		Point2D &	l1s,
		Point2D &	l1f,
		Point2D &	l2s,
		Point2D &	l2f ) const

◆ draw()

void RDKit::MolDraw2D_detail::DrawMol::draw ( MolDraw2D & drawer ) const

◆ drawRadicals()

void RDKit::MolDraw2D_detail::DrawMol::drawRadicals ( MolDraw2D & drawer ) const

◆ extractAll()

void RDKit::MolDraw2D_detail::DrawMol::extractAll ( double scale )

◆ extractAtomCoords()

void RDKit::MolDraw2D_detail::DrawMol::extractAtomCoords ( )

◆ extractAtomNotes()

void RDKit::MolDraw2D_detail::DrawMol::extractAtomNotes ( )

◆ extractAtomSymbols()

void RDKit::MolDraw2D_detail::DrawMol::extractAtomSymbols ( )

◆ extractAttachments()

void RDKit::MolDraw2D_detail::DrawMol::extractAttachments ( )

◆ extractBondNotes()

void RDKit::MolDraw2D_detail::DrawMol::extractBondNotes ( )

◆ extractBonds()

void RDKit::MolDraw2D_detail::DrawMol::extractBonds ( )

◆ extractBrackets()

void RDKit::MolDraw2D_detail::DrawMol::extractBrackets ( )

◆ extractCIPCodes()

void RDKit::MolDraw2D_detail::DrawMol::extractCIPCodes ( bool showAllCIPCodes )

◆ extractCloseContacts()

void RDKit::MolDraw2D_detail::DrawMol::extractCloseContacts ( )

◆ extractHighlights()

virtual void RDKit::MolDraw2D_detail::DrawMol::extractHighlights ( double scale )

virtual

Reimplemented in RDKit::MolDraw2D_detail::DrawMolMCH, RDKit::MolDraw2D_detail::DrawMolMCHCircleAndLine, and RDKit::MolDraw2D_detail::DrawMolMCHLasso.

◆ extractLegend()

void RDKit::MolDraw2D_detail::DrawMol::extractLegend ( )

◆ extractLinkNodes()

void RDKit::MolDraw2D_detail::DrawMol::extractLinkNodes ( )

◆ extractMolNotes()

void RDKit::MolDraw2D_detail::DrawMol::extractMolNotes ( )

◆ extractRadicals()

void RDKit::MolDraw2D_detail::DrawMol::extractRadicals ( )

◆ extractRegions()

void RDKit::MolDraw2D_detail::DrawMol::extractRegions ( )

◆ extractSGroupData()

void RDKit::MolDraw2D_detail::DrawMol::extractSGroupData ( )

◆ extractStereoGroups()

void RDKit::MolDraw2D_detail::DrawMol::extractStereoGroups ( )

◆ extractVariableBonds()

void RDKit::MolDraw2D_detail::DrawMol::extractVariableBonds ( )

◆ findExtremes()

void RDKit::MolDraw2D_detail::DrawMol::findExtremes ( )

◆ findOtherBondVecs()

void RDKit::MolDraw2D_detail::DrawMol::findOtherBondVecs	(	const Atom *	atom,
		const Atom *	otherAtom,
		std::vector< Point2D > &	otherBondVecs ) const

◆ finishCreateDrawObjects()

void RDKit::MolDraw2D_detail::DrawMol::finishCreateDrawObjects ( )

◆ getAtomCoords() [1/2]

Point2D RDKit::MolDraw2D_detail::DrawMol::getAtomCoords ( const Point2D & screenCds ) const

◆ getAtomCoords() [2/2]

Point2D RDKit::MolDraw2D_detail::DrawMol::getAtomCoords ( int atnum ) const

◆ getAtomOrientation()

OrientType RDKit::MolDraw2D_detail::DrawMol::getAtomOrientation ( const Atom & atom ) const

◆ getAtomSymbol()

std::string RDKit::MolDraw2D_detail::DrawMol::getAtomSymbol	(	const Atom &	atom,
		OrientType	orientation ) const

◆ getAtomSymbolAndOrientation()

std::pair< std::string, OrientType > RDKit::MolDraw2D_detail::DrawMol::getAtomSymbolAndOrientation ( const Atom & atom ) const

◆ getBondColours()

std::pair< DrawColour, DrawColour > RDKit::MolDraw2D_detail::DrawMol::getBondColours ( Bond * bond )

◆ getColour()

DrawColour RDKit::MolDraw2D_detail::DrawMol::getColour ( int atom_idx ) const

◆ getDrawCoords() [1/3]

Point2D RDKit::MolDraw2D_detail::DrawMol::getDrawCoords ( const Point2D & atCds ) const

◆ getDrawCoords() [2/3]

Point2D RDKit::MolDraw2D_detail::DrawMol::getDrawCoords	(	const Point2D &	atCds,
		const Point2D &	trans,
		const Point2D &	scaleFactor,
		const Point2D &	toCentre ) const

◆ getDrawCoords() [3/3]

Point2D RDKit::MolDraw2D_detail::DrawMol::getDrawCoords ( int atnum ) const

◆ getDrawTransformers()

void RDKit::MolDraw2D_detail::DrawMol::getDrawTransformers	(	Point2D &	trans,
		Point2D &	scale,
		Point2D &	toCentre ) const

◆ getFontScale()

double RDKit::MolDraw2D_detail::DrawMol::getFontScale ( ) const

inline

Definition at line 202 of file DrawMol.h.

References fontScale_.

◆ getNoteStartAngle()

double RDKit::MolDraw2D_detail::DrawMol::getNoteStartAngle ( const Atom * atom ) const

◆ getScale()

double RDKit::MolDraw2D_detail::DrawMol::getScale ( ) const

inline

Definition at line 201 of file DrawMol.h.

References scale_.

◆ initDrawMolecule()

void RDKit::MolDraw2D_detail::DrawMol::initDrawMolecule ( const ROMol & mol )

◆ makeAtomCircleHighlights()

void RDKit::MolDraw2D_detail::DrawMol::makeAtomCircleHighlights ( )

◆ makeAtomEllipseHighlights()

void RDKit::MolDraw2D_detail::DrawMol::makeAtomEllipseHighlights ( double lineWidth )

◆ makeBondHighlightLines()

void RDKit::MolDraw2D_detail::DrawMol::makeBondHighlightLines	(	double	lineWidth,
		double	scale )

◆ makeContinuousHighlights()

void RDKit::MolDraw2D_detail::DrawMol::makeContinuousHighlights ( double scale )

◆ makeDativeBond()

void RDKit::MolDraw2D_detail::DrawMol::makeDativeBond	(	Bond *	bond,
		double	offset,
		const std::pair< DrawColour, DrawColour > &	cols )

◆ makeDoubleBondLines()

void RDKit::MolDraw2D_detail::DrawMol::makeDoubleBondLines	(	Bond *	bond,
		double	doubleBondOffset,
		const std::pair< DrawColour, DrawColour > &	cols )

◆ makeHighlightEnd()

void RDKit::MolDraw2D_detail::DrawMol::makeHighlightEnd	(	const Atom *	end1,
		const Atom *	end2,
		double	lineWidth,
		const std::vector< Atom * > &	end1HighNbrs,
		std::vector< Point2D > &	points )

◆ makeQueryBond()

void RDKit::MolDraw2D_detail::DrawMol::makeQueryBond	(	Bond *	bond,
		double	doubleBondOffset )

◆ makeStandardBond()

void RDKit::MolDraw2D_detail::DrawMol::makeStandardBond	(	Bond *	bond,
		double	doubleBondOffset )

◆ makeTripleBondLines()

void RDKit::MolDraw2D_detail::DrawMol::makeTripleBondLines	(	Bond *	bond,
		double	doubleBondOffset,
		const std::pair< DrawColour, DrawColour > &	cols )

◆ makeWavyBond()

void RDKit::MolDraw2D_detail::DrawMol::makeWavyBond	(	Bond *	bond,
		double	offset,
		const std::pair< DrawColour, DrawColour > &	cols )

◆ makeWedgedBond()

void RDKit::MolDraw2D_detail::DrawMol::makeWedgedBond	(	Bond *	bond,
		const std::pair< DrawColour, DrawColour > &	cols )

◆ makeZeroBond()

void RDKit::MolDraw2D_detail::DrawMol::makeZeroBond	(	Bond *	bond,
		const std::pair< DrawColour, DrawColour > &	cols,
		const DashPattern &	dashPattern )

◆ newBondLine()

void RDKit::MolDraw2D_detail::DrawMol::newBondLine	(	const Point2D &	pt1,
		const Point2D &	pt2,
		const DrawColour &	col1,
		const DrawColour &	col2,
		int	atom1Idx,
		int	atom2Idx,
		int	bondIdx,
		const DashPattern &	dashPattern )

◆ operator=() [1/2]

DrawMol & RDKit::MolDraw2D_detail::DrawMol::operator= ( const DrawMol & )

delete

References DrawMol().

◆ operator=() [2/2]

DrawMol & RDKit::MolDraw2D_detail::DrawMol::operator= ( DrawMol && )

delete

References DrawMol().

◆ partitionForLegend()

void RDKit::MolDraw2D_detail::DrawMol::partitionForLegend ( )

◆ resetEverything()

void RDKit::MolDraw2D_detail::DrawMol::resetEverything ( )

◆ resolveAtomSymbolClashes()

void RDKit::MolDraw2D_detail::DrawMol::resolveAtomSymbolClashes ( )

◆ setOffsets()

void RDKit::MolDraw2D_detail::DrawMol::setOffsets	(	double	xOffset,
		double	yOffset )

◆ setScale()

void RDKit::MolDraw2D_detail::DrawMol::setScale	(	double	newScale,
		double	newFontScale,
		bool	ignoreFontLimits = true )

◆ setTransformation()

void RDKit::MolDraw2D_detail::DrawMol::setTransformation ( const DrawMol & sourceMol )

References DrawMol().

◆ shrinkToFit()

void RDKit::MolDraw2D_detail::DrawMol::shrinkToFit ( bool withPadding = true )

◆ smoothBondJoins()

void RDKit::MolDraw2D_detail::DrawMol::smoothBondJoins ( )

◆ tagAtomsWithCoords()

void RDKit::MolDraw2D_detail::DrawMol::tagAtomsWithCoords ( )

◆ transformAll()

void RDKit::MolDraw2D_detail::DrawMol::transformAll	(	const Point2D *	trans = nullptr,
		Point2D *	scale = nullptr,
		const Point2D *	toCentre = nullptr )

◆ transformPoint()

Point2D RDKit::MolDraw2D_detail::DrawMol::transformPoint	(	const Point2D &	pt,
		const Point2D *	trans = nullptr,
		Point2D *	scale = nullptr,
		const Point2D *	toCentre = nullptr ) const

Member Data Documentation

◆ activeAtmIdxOffset_

int RDKit::MolDraw2D_detail::DrawMol::activeAtmIdxOffset_ = 0

Definition at line 315 of file DrawMol.h.

◆ activeBndIdxOffset_

int RDKit::MolDraw2D_detail::DrawMol::activeBndIdxOffset_ = 0

Definition at line 315 of file DrawMol.h.

◆ annotations_

std::vector<std::unique_ptr<DrawAnnotation> > RDKit::MolDraw2D_detail::DrawMol::annotations_

Definition at line 287 of file DrawMol.h.

◆ atCds_

std::vector<Point2D> RDKit::MolDraw2D_detail::DrawMol::atCds_

Definition at line 279 of file DrawMol.h.

◆ atomicNums_

std::vector<int> RDKit::MolDraw2D_detail::DrawMol::atomicNums_

Definition at line 283 of file DrawMol.h.

◆ atomLabels_

std::vector<std::unique_ptr<AtomSymbol> > RDKit::MolDraw2D_detail::DrawMol::atomLabels_

Definition at line 285 of file DrawMol.h.

◆ atomSyms_

std::vector<std::pair<std::string, OrientType> > RDKit::MolDraw2D_detail::DrawMol::atomSyms_

Definition at line 284 of file DrawMol.h.

◆ bondColours_

std::vector<std::pair<DrawColour, DrawColour> > RDKit::MolDraw2D_detail::DrawMol::bondColours_

Definition at line 269 of file DrawMol.h.

◆ bonds_

std::vector<std::unique_ptr<DrawShape> > RDKit::MolDraw2D_detail::DrawMol::bonds_

Definition at line 280 of file DrawMol.h.

◆ confId_

int RDKit::MolDraw2D_detail::DrawMol::confId_

Definition at line 276 of file DrawMol.h.

◆ drawHeight_

int RDKit::MolDraw2D_detail::DrawMol::drawHeight_

Definition at line 299 of file DrawMol.h.

◆ drawingInitialised_

bool RDKit::MolDraw2D_detail::DrawMol::drawingInitialised_ = false

Definition at line 311 of file DrawMol.h.

◆ drawMol_

std::unique_ptr<RWMol> RDKit::MolDraw2D_detail::DrawMol::drawMol_

Definition at line 275 of file DrawMol.h.

◆ drawOptions_

const MolDrawOptions& RDKit::MolDraw2D_detail::DrawMol::drawOptions_

Definition at line 259 of file DrawMol.h.

◆ drawWidth_

int RDKit::MolDraw2D_detail::DrawMol::drawWidth_

Definition at line 299 of file DrawMol.h.

◆ flexiCanvasX_

bool RDKit::MolDraw2D_detail::DrawMol::flexiCanvasX_ = false

Definition at line 316 of file DrawMol.h.

◆ flexiCanvasY_

bool RDKit::MolDraw2D_detail::DrawMol::flexiCanvasY_ = false

Definition at line 317 of file DrawMol.h.

◆ fontScale_

double RDKit::MolDraw2D_detail::DrawMol::fontScale_

Definition at line 302 of file DrawMol.h.

Referenced by getFontScale().

◆ height_

int RDKit::MolDraw2D_detail::DrawMol::height_

Definition at line 295 of file DrawMol.h.

◆ highlightAtomMap_

std::map<int, DrawColour> RDKit::MolDraw2D_detail::DrawMol::highlightAtomMap_

Definition at line 267 of file DrawMol.h.

◆ highlightAtoms_

std::vector<int> RDKit::MolDraw2D_detail::DrawMol::highlightAtoms_

Definition at line 265 of file DrawMol.h.

◆ highlightBondMap_

std::map<int, DrawColour> RDKit::MolDraw2D_detail::DrawMol::highlightBondMap_

Definition at line 268 of file DrawMol.h.

◆ highlightBonds_

std::vector<int> RDKit::MolDraw2D_detail::DrawMol::highlightBonds_

Definition at line 266 of file DrawMol.h.

◆ highlightRadii_

std::map<int, double> RDKit::MolDraw2D_detail::DrawMol::highlightRadii_

Definition at line 270 of file DrawMol.h.

◆ highlights_

std::vector<std::unique_ptr<DrawShape> > RDKit::MolDraw2D_detail::DrawMol::highlights_

Definition at line 286 of file DrawMol.h.

◆ includeAnnotations_

bool RDKit::MolDraw2D_detail::DrawMol::includeAnnotations_

Definition at line 271 of file DrawMol.h.

◆ isReactionMol_

bool RDKit::MolDraw2D_detail::DrawMol::isReactionMol_

Definition at line 272 of file DrawMol.h.

◆ legend_

std::string RDKit::MolDraw2D_detail::DrawMol::legend_

Definition at line 273 of file DrawMol.h.

◆ legendHeight_

int RDKit::MolDraw2D_detail::DrawMol::legendHeight_ = 0

Definition at line 310 of file DrawMol.h.

◆ legends_

std::vector<std::unique_ptr<DrawAnnotation> > RDKit::MolDraw2D_detail::DrawMol::legends_

Definition at line 288 of file DrawMol.h.

◆ marginPadding_

double RDKit::MolDraw2D_detail::DrawMol::marginPadding_

Definition at line 264 of file DrawMol.h.

◆ meanBondLength_

double RDKit::MolDraw2D_detail::DrawMol::meanBondLength_ = 0.0

Definition at line 306 of file DrawMol.h.

◆ molHeight_

int RDKit::MolDraw2D_detail::DrawMol::molHeight_

Definition at line 310 of file DrawMol.h.

◆ postShapes_

std::vector<std::unique_ptr<DrawShape> > RDKit::MolDraw2D_detail::DrawMol::postShapes_

Definition at line 282 of file DrawMol.h.

◆ preShapes_

std::vector<std::unique_ptr<DrawShape> > RDKit::MolDraw2D_detail::DrawMol::preShapes_

Definition at line 281 of file DrawMol.h.

◆ radicals_

std::vector<std::tuple<StringRect, OrientType, int> > RDKit::MolDraw2D_detail::DrawMol::radicals_

Definition at line 289 of file DrawMol.h.

◆ scale_

double RDKit::MolDraw2D_detail::DrawMol::scale_

Definition at line 302 of file DrawMol.h.

Referenced by getScale().

◆ singleBondLines_

std::vector<int> RDKit::MolDraw2D_detail::DrawMol::singleBondLines_

Definition at line 290 of file DrawMol.h.

◆ textDrawer_

DrawText& RDKit::MolDraw2D_detail::DrawMol::textDrawer_

Definition at line 260 of file DrawMol.h.

◆ width_

int RDKit::MolDraw2D_detail::DrawMol::width_

Definition at line 295 of file DrawMol.h.