RDKit::MolDraw2D_detail Namespace Reference

Classes
class	AtomSymbol
class	DrawAnnotation
class	DrawMol
class	DrawMolMCH
class	DrawMolMCHCircleAndLine
class	DrawMolMCHLasso
class	DrawShape
class	DrawShapeArc
class	DrawShapeArrow
class	DrawShapeDashedWedge
class	DrawShapeEllipse
class	DrawShapePolyLine
class	DrawShapeSimpleLine
class	DrawShapeSolidWedge
class	DrawShapeWavyLine
class	DrawText
class	DrawTextCairo
class	DrawTextFT
class	DrawTextFTCairo
class	DrawTextFTJS
class	DrawTextFTQt
class	DrawTextFTSVG
class	DrawTextJS
class	DrawTextNotFT
class	DrawTextQt
class	DrawTextSVG
struct	LinePair
struct	StringRect

Enumerations
enum class	TextDrawType : unsigned char { TextDrawNormal = 0 , TextDrawSuperscript , TextDrawSubscript }
enum class	OrientType : unsigned char {   C = 0 , N , E , S ,   W }
enum class	TextAlignType : unsigned char { MIDDLE = 0 , START , END }

Functions
void	centerMolForDrawing (RWMol &mol, int confId=1)
void	prepareStereoGroups (RWMol &mol)
bool	isLinearAtom (const Atom &atom, const std::vector< Point2D > &atCds)
std::string	getAtomListText (const Atom &atom)
DrawColour	getColourByAtomicNum (int atomicNum, const MolDrawOptions &drawOptions)
DrawColour	getHighlightBondColour (const Bond *bond, const MolDrawOptions &drawOptions, const std::vector< int > &highlightBonds, const std::map< int, DrawColour > &highlightBondMap, const std::vector< int > &highlightAtoms, const std::map< int, DrawColour > &highlightAtomMap)
double	getHighlightBondWidth (const MolDrawOptions &drawOptions, int bond_idx, const std::map< int, int > *highlight_linewidth_multipliers)
Point2D	calcPerpendicular (const Point2D &cds1, const Point2D &cds2)
Point2D	calcInnerPerpendicular (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3)
void	adjustBondEndForString (const Point2D &end2, double padding, const std::vector< std::shared_ptr< StringRect > > &rects, Point2D &moveEnd)
void	findRadicalExtremes (const std::vector< std::tuple< StringRect, OrientType, int > > &radicals, double &xmin, double &xmax, double &ymin, double &ymax)
void	findRectExtremes (const StringRect &rect, const TextAlignType &align, double &xmin, double &xmax, double &ymin, double &ymax)
void	getBondHighlightsForAtoms (const ROMol &mol, const std::vector< int > &highlight_atoms, std::vector< int > &highlight_bonds)
bool	areBondsTrans (const Point2D &at1, const Point2D &at2, const Point2D &at3, const Point2D &at4)
bool	areBondsParallel (const Point2D &at1, const Point2D &at2, const Point2D &at3, const Point2D &at4, double tol=1.0e-4)
const Atom *	otherNeighbor (const Atom *firstAtom, const Atom *secondAtom, int nborNum, const ROMol &mol)
std::ostream &	operator<< (std::ostream &oss, const OrientType &o)
std::ostream &	operator<< (std::ostream &oss, const TextAlignType &tat)
std::ostream &	operator<< (std::ostream &oss, const TextDrawType &tdt)
RDKIT_MOLDRAW2D_EXPORT bool	setStringDrawMode (const std::string &instring, TextDrawType &draw_mode, size_t &i)
std::vector< std::string >	atomLabelToPieces (const std::string &label, OrientType orient)
int	moveToFunction (const FT_Vector *to, void *user)
int	lineToFunction (const FT_Vector *to, void *user)
int	conicToFunction (const FT_Vector *control, const FT_Vector *to, void *user)
int	cubicToFunction (const FT_Vector *controlOne, const FT_Vector *controlTwo, const FT_Vector *to, void *user)
RDKIT_MOLDRAW2D_EXPORT void	arcPoints (const Point2D &cds1, const Point2D &cds2, std::vector< Point2D > &res, float startAng=0, float extent=360)
RDKIT_MOLDRAW2D_EXPORT void	addAtomIndices (const ROMol &mol)
	add annotations with atom indices.
RDKIT_MOLDRAW2D_EXPORT void	addBondIndices (const ROMol &mol)
	add annotations with bond indices.
RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D >	getBracketPoints (const Point2D &p1, const Point2D &p2, const Point2D &refPt, const std::vector< std::pair< Point2D, Point2D > > &bondSegments, double bracketFrac=0.1)
RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D >	handdrawnLine (Point2D cds1, Point2D cds2, double scale, bool shiftBegin=false, bool shiftEnd=false, unsigned nSteps=4, double deviation=0.03, double endShift=0.5)
std::string	formatDouble (double val)
RDKIT_MOLDRAW2D_EXPORT bool	doesLineIntersect (const StringRect &rect, const Point2D &end1, const Point2D &end2, double padding)
RDKIT_MOLDRAW2D_EXPORT bool	doesTriangleIntersect (const StringRect &rect, const Point2D &pt1, const Point2D &pt2, const Point2D &pt3, double padding)
RDKIT_MOLDRAW2D_EXPORT bool	doesLineIntersectEllipse (const Point2D &centre, double xradius, double yradius, double padding, const Point2D &end1, const Point2D &end2)
RDKIT_MOLDRAW2D_EXPORT bool	doesLineIntersectArc (const Point2D &centre, double xradius, double yradius, double start_ang, double stop_ang, double padding, const Point2D &end1, const Point2D &end2)
RDKIT_MOLDRAW2D_EXPORT bool	doLinesIntersect (const Point2D &l1s, const Point2D &l1f, const Point2D &l2s, const Point2D &l2f, Point2D *ip)
RDKIT_MOLDRAW2D_EXPORT bool	isPointInTriangle (const Point2D &pt, const Point2D &t1, const Point2D &t2, const Point2D &t3)
RDKIT_MOLDRAW2D_EXPORT std::vector< std::tuple< Point2D, Point2D, Point2D, Point2D > >	getWavyLineSegments (const Point2D &p1, const Point2D &p2, unsigned int nSegments, double vertOffset)
RDKIT_MOLDRAW2D_EXPORT void	calcArrowHead (Point2D &arrowEnd, Point2D &arrow1, Point2D &arrow2, const Point2D &arrowBegin, bool asPolygon, double frac, double angle)
RDKIT_MOLDRAW2D_EXPORT void	adjustLineEndForEllipse (const Point2D &centre, double xradius, double yradius, Point2D p1, Point2D &p2)

Variables
const int	char_widths []

Enumeration Type Documentation

OrientType

enum class RDKit::MolDraw2D_detail::OrientType : unsigned char

strong

Enumerator
C
N
E
S
W

Definition at line 25 of file MolDraw2DHelpers.h.

TextAlignType

enum class RDKit::MolDraw2D_detail::TextAlignType : unsigned char

strong

Enumerator
MIDDLE
START
END

Definition at line 26 of file MolDraw2DHelpers.h.

TextDrawType

enum class RDKit::MolDraw2D_detail::TextDrawType : unsigned char

strong

Enumerator
TextDrawNormal
TextDrawSuperscript
TextDrawSubscript

Definition at line 34 of file DrawText.h.

Function Documentation

addAtomIndices()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::addAtomIndices ( const ROMol &  mol )

inline

add annotations with atom indices.

Definition at line 60 of file MolDraw2DDetails.h.

References RDKit::common_properties::atomNote, RDKit::ROMol::atoms(), RDKit::RDProps::hasProp(), RDKit::rdvalue_is(), and RDKit::RDProps::setProp().

addBondIndices()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::addBondIndices ( const ROMol &  mol )

inline

add annotations with bond indices.

Definition at line 78 of file MolDraw2DDetails.h.

References RDKit::common_properties::bondNote, RDKit::ROMol::bonds(), RDKit::RDProps::hasProp(), RDKit::rdvalue_is(), and RDKit::RDProps::setProp().

adjustBondEndForString()

void RDKit::MolDraw2D_detail::adjustBondEndForString	(	const Point2D &	end2,
		double	padding,
		const std::vector< std::shared_ptr< StringRect > > &	rects,
		Point2D &	moveEnd
	)

adjustLineEndForEllipse()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::adjustLineEndForEllipse	(	const Point2D &	centre,
		double	xradius,
		double	yradius,
		Point2D	p1,
		Point2D &	p2
	)

arcPoints()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::arcPoints	(	const Point2D &	cds1,
		const Point2D &	cds2,
		std::vector< Point2D > &	res,
		float	startAng = 0,
		float	extent = 360
	)

areBondsParallel()

bool RDKit::MolDraw2D_detail::areBondsParallel	(	const Point2D &	at1,
		const Point2D &	at2,
		const Point2D &	at3,
		const Point2D &	at4,
		double	tol = 1.0e-4
	)

areBondsTrans()

bool RDKit::MolDraw2D_detail::areBondsTrans	(	const Point2D &	at1,
		const Point2D &	at2,
		const Point2D &	at3,
		const Point2D &	at4
	)

atomLabelToPieces()

std::vector< std::string > RDKit::MolDraw2D_detail::atomLabelToPieces	(	const std::string &	label,
		OrientType	orient
	)

calcArrowHead()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2D_detail::calcArrowHead	(	Point2D &	arrowEnd,
		Point2D &	arrow1,
		Point2D &	arrow2,
		const Point2D &	arrowBegin,
		bool	asPolygon,
		double	frac,
		double	angle
	)

calcInnerPerpendicular()

Point2D RDKit::MolDraw2D_detail::calcInnerPerpendicular	(	const Point2D &	cds1,
		const Point2D &	cds2,
		const Point2D &	cds3
	)

calcPerpendicular()

Point2D RDKit::MolDraw2D_detail::calcPerpendicular	(	const Point2D &	cds1,
		const Point2D &	cds2
	)

centerMolForDrawing()

void RDKit::MolDraw2D_detail::centerMolForDrawing	(	RWMol &	mol,
		int	confId = 1
	)

conicToFunction()

int RDKit::MolDraw2D_detail::conicToFunction	(	const FT_Vector *	control,
		const FT_Vector *	to,
		void *	user
	)

cubicToFunction()

int RDKit::MolDraw2D_detail::cubicToFunction	(	const FT_Vector *	controlOne,
		const FT_Vector *	controlTwo,
		const FT_Vector *	to,
		void *	user
	)

doesLineIntersect()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::doesLineIntersect	(	const StringRect &	rect,
		const Point2D &	end1,
		const Point2D &	end2,
		double	padding
	)

doesLineIntersectArc()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::doesLineIntersectArc	(	const Point2D &	centre,
		double	xradius,
		double	yradius,
		double	start_ang,
		double	stop_ang,
		double	padding,
		const Point2D &	end1,
		const Point2D &	end2
	)

doesLineIntersectEllipse()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::doesLineIntersectEllipse	(	const Point2D &	centre,
		double	xradius,
		double	yradius,
		double	padding,
		const Point2D &	end1,
		const Point2D &	end2
	)

doesTriangleIntersect()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::doesTriangleIntersect	(	const StringRect &	rect,
		const Point2D &	pt1,
		const Point2D &	pt2,
		const Point2D &	pt3,
		double	padding
	)

doLinesIntersect()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::doLinesIntersect	(	const Point2D &	l1s,
		const Point2D &	l1f,
		const Point2D &	l2s,
		const Point2D &	l2f,
		Point2D *	ip
	)

findRadicalExtremes()

void RDKit::MolDraw2D_detail::findRadicalExtremes	(	const std::vector< std::tuple< StringRect, OrientType, int > > &	radicals,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax
	)

findRectExtremes()

void RDKit::MolDraw2D_detail::findRectExtremes	(	const StringRect &	rect,
		const TextAlignType &	align,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax
	)

formatDouble()

std::string RDKit::MolDraw2D_detail::formatDouble ( double  val )

inline

Definition at line 105 of file MolDraw2DDetails.h.

getAtomListText()

std::string RDKit::MolDraw2D_detail::getAtomListText

(

const Atom &

atom

)

getBondHighlightsForAtoms()

void RDKit::MolDraw2D_detail::getBondHighlightsForAtoms	(	const ROMol &	mol,
		const std::vector< int > &	highlight_atoms,
		std::vector< int > &	highlight_bonds
	)

getBracketPoints()

RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D > RDKit::MolDraw2D_detail::getBracketPoints	(	const Point2D &	p1,
		const Point2D &	p2,
		const Point2D &	refPt,
		const std::vector< std::pair< Point2D, Point2D > > &	bondSegments,
		double	bracketFrac = 0.1
	)

getColourByAtomicNum()

DrawColour RDKit::MolDraw2D_detail::getColourByAtomicNum	(	int	atomicNum,
		const MolDrawOptions &	drawOptions
	)

getHighlightBondColour()

DrawColour RDKit::MolDraw2D_detail::getHighlightBondColour	(	const Bond *	bond,
		const MolDrawOptions &	drawOptions,
		const std::vector< int > &	highlightBonds,
		const std::map< int, DrawColour > &	highlightBondMap,
		const std::vector< int > &	highlightAtoms,
		const std::map< int, DrawColour > &	highlightAtomMap
	)

getHighlightBondWidth()

double RDKit::MolDraw2D_detail::getHighlightBondWidth	(	const MolDrawOptions &	drawOptions,
		int	bond_idx,
		const std::map< int, int > *	highlight_linewidth_multipliers
	)

getWavyLineSegments()

RDKIT_MOLDRAW2D_EXPORT std::vector< std::tuple< Point2D, Point2D, Point2D, Point2D > > RDKit::MolDraw2D_detail::getWavyLineSegments	(	const Point2D &	p1,
		const Point2D &	p2,
		unsigned int	nSegments,
		double	vertOffset
	)

handdrawnLine()

RDKIT_MOLDRAW2D_EXPORT std::vector< Point2D > RDKit::MolDraw2D_detail::handdrawnLine	(	Point2D	cds1,
		Point2D	cds2,
		double	scale,
		bool	shiftBegin = false,
		bool	shiftEnd = false,
		unsigned	nSteps = 4,
		double	deviation = 0.03,
		double	endShift = 0.5
	)

isLinearAtom()

bool RDKit::MolDraw2D_detail::isLinearAtom	(	const Atom &	atom,
		const std::vector< Point2D > &	atCds
	)

isPointInTriangle()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::isPointInTriangle	(	const Point2D &	pt,
		const Point2D &	t1,
		const Point2D &	t2,
		const Point2D &	t3
	)

lineToFunction()

int RDKit::MolDraw2D_detail::lineToFunction	(	const FT_Vector *	to,
		void *	user
	)

moveToFunction()

int RDKit::MolDraw2D_detail::moveToFunction	(	const FT_Vector *	to,
		void *	user
	)

operator<<() [1/3]

std::ostream & RDKit::MolDraw2D_detail::operator<<	(	std::ostream &	oss,
		const OrientType &	o
	)

operator<<() [2/3]

std::ostream & RDKit::MolDraw2D_detail::operator<<	(	std::ostream &	oss,
		const TextAlignType &	tat
	)

operator<<() [3/3]

std::ostream & RDKit::MolDraw2D_detail::operator<<	(	std::ostream &	oss,
		const TextDrawType &	tdt
	)

otherNeighbor()

const Atom * RDKit::MolDraw2D_detail::otherNeighbor	(	const Atom *	firstAtom,
		const Atom *	secondAtom,
		int	nborNum,
		const ROMol &	mol
	)

prepareStereoGroups()

void RDKit::MolDraw2D_detail::prepareStereoGroups

(

RWMol &

mol

)

setStringDrawMode()

RDKIT_MOLDRAW2D_EXPORT bool RDKit::MolDraw2D_detail::setStringDrawMode	(	const std::string &	instring,
		TextDrawType &	draw_mode,
		size_t &	i
	)

establishes whether to put string draw mode into super- or sub-script mode based on contents of instring from i onwards. Increments i appropriately

Returns

true or false depending on whether it did something or not

Variable Documentation

char_widths

const int RDKit::MolDraw2D_detail::char_widths[]

Initial value:

= {
    0,   0,    0,   0,   0,   0,   0,    0,    0,    0,   0,    0,   0,    0,
    0,   0,    0,   0,   0,   0,   0,    0,    0,    0,   0,    0,   0,    0,
    0,   0,    0,   0,   278, 278, 355,  556,  556,  889, 667,  222, 333,  333,
    389, 584,  278, 333, 278, 278, 556,  556,  556,  556, 556,  556, 556,  556,
    556, 556,  278, 278, 584, 584, 584,  556,  1015, 667, 667,  722, 722,  667,
    611, 778,  722, 278, 500, 667, 556,  833,  722,  778, 667,  778, 722,  667,
    611, 722,  667, 944, 667, 667, 611,  278,  278,  278, 469,  556, 222,  556,
    556, 500,  556, 556, 278, 556, 556,  222,  222,  500, 222,  833, 556,  556,
    556, 556,  333, 500, 278, 556, 500,  722,  500,  500, 500,  334, 260,  334,
    584, 0,    0,   0,   0,   0,   0,    0,    0,    0,   0,    0,   0,    0,
    0,   0,    0,   0,   0,   0,   0,    0,    0,    0,   0,    0,   0,    0,
    0,   0,    0,   0,   0,   0,   0,    333,  556,  556, 167,  556, 556,  556,
    556, 191,  333, 556, 333, 333, 500,  500,  0,    556, 556,  556, 278,  0,
    537, 350,  222, 333, 333, 556, 1000, 1000, 0,    611, 0,    333, 333,  333,
    333, 333,  333, 333, 333, 0,   333,  333,  0,    333, 333,  333, 1000, 0,
    0,   0,    0,   0,   0,   0,   0,    0,    0,    0,   0,    0,   0,    0,
    0,   1000, 0,   370, 0,   0,   0,    0,    556,  778, 1000, 365, 0,    0,
    0,   0,    0,   889, 0,   0,   0,    278,  0,    0,   222,  611, 944,  611,
    0,   0,    834}

Definition at line 33 of file MolDraw2DDetails.h.