RDKit
Open-source cheminformatics and machine learning.
RDKit::MolDrawOptions Struct Reference

#include <MolDraw2D.h>

Public Member Functions

 MolDrawOptions ()
 

Public Attributes

bool atomLabelDeuteriumTritium
 
bool dummiesAreAttachments = false
 
bool circleAtoms = true
 
DrawColour highlightColour {1, 0.5, 0.5}
 
bool continuousHighlight = true
 
bool fillHighlights = true
 
double highlightRadius = 0.3
 
int flagCloseContactsDist = 3
 
bool includeAtomTags
 
bool clearBackground = true
 
DrawColour backgroundColour
 
int legendFontSize = 12
 
int maxFontSize = 40
 
double annotationFontScale = 0.75
 
DrawColour legendColour
 
double multipleBondOffset = 0.15
 
double padding
 
double additionalAtomLabelPadding = 0.0
 
std::map< int, std::string > atomLabels
 
std::vector< std::vector< int > > atomRegions
 
DrawColour symbolColour
 
int bondLineWidth = -1
 
int highlightBondWidthMultiplier = 8
 
bool prepareMolsBeforeDrawing = true
 
std::vector< DrawColourhighlightColourPalette
 
ColourPalette atomColourPalette
 
double fixedScale
 
double fixedBondLength
 
double rotate = 0.0
 
bool addAtomIndices = false
 
bool addBondIndices = false
 
bool addStereoAnnotation = false
 
bool atomHighlightsAreCircles = false
 
bool centreMoleculesBeforeDrawing = false
 

Detailed Description

Definition at line 115 of file MolDraw2D.h.

Constructor & Destructor Documentation

◆ MolDrawOptions()

RDKit::MolDrawOptions::MolDrawOptions ( )
inline

Definition at line 192 of file MolDraw2D.h.

References RDKit::assignDefaultPalette().

Member Data Documentation

◆ addAtomIndices

bool RDKit::MolDrawOptions::addAtomIndices = false

Definition at line 182 of file MolDraw2D.h.

◆ addBondIndices

bool RDKit::MolDrawOptions::addBondIndices = false

Definition at line 183 of file MolDraw2D.h.

◆ additionalAtomLabelPadding

double RDKit::MolDrawOptions::additionalAtomLabelPadding = 0.0

Definition at line 148 of file MolDraw2D.h.

◆ addStereoAnnotation

bool RDKit::MolDrawOptions::addStereoAnnotation = false

Definition at line 185 of file MolDraw2D.h.

◆ annotationFontScale

double RDKit::MolDrawOptions::annotationFontScale = 0.75

Definition at line 140 of file MolDraw2D.h.

◆ atomColourPalette

ColourPalette RDKit::MolDrawOptions::atomColourPalette

Definition at line 164 of file MolDraw2D.h.

◆ atomHighlightsAreCircles

bool RDKit::MolDrawOptions::atomHighlightsAreCircles = false

Definition at line 186 of file MolDraw2D.h.

◆ atomLabelDeuteriumTritium

bool RDKit::MolDrawOptions::atomLabelDeuteriumTritium
Initial value:
=
false

Definition at line 116 of file MolDraw2D.h.

◆ atomLabels

std::map<int, std::string> RDKit::MolDrawOptions::atomLabels

Definition at line 151 of file MolDraw2D.h.

◆ atomRegions

std::vector<std::vector<int> > RDKit::MolDrawOptions::atomRegions

Definition at line 152 of file MolDraw2D.h.

◆ backgroundColour

DrawColour RDKit::MolDrawOptions::backgroundColour
Initial value:
{
1, 1, 1}

Definition at line 134 of file MolDraw2D.h.

◆ bondLineWidth

int RDKit::MolDrawOptions::bondLineWidth = -1

Definition at line 155 of file MolDraw2D.h.

◆ centreMoleculesBeforeDrawing

bool RDKit::MolDrawOptions::centreMoleculesBeforeDrawing = false

Definition at line 189 of file MolDraw2D.h.

◆ circleAtoms

bool RDKit::MolDrawOptions::circleAtoms = true

Definition at line 119 of file MolDraw2D.h.

◆ clearBackground

bool RDKit::MolDrawOptions::clearBackground = true

Definition at line 132 of file MolDraw2D.h.

◆ continuousHighlight

bool RDKit::MolDrawOptions::continuousHighlight = true

Definition at line 121 of file MolDraw2D.h.

◆ dummiesAreAttachments

bool RDKit::MolDrawOptions::dummiesAreAttachments = false

Definition at line 118 of file MolDraw2D.h.

◆ fillHighlights

bool RDKit::MolDrawOptions::fillHighlights = true

Definition at line 123 of file MolDraw2D.h.

◆ fixedBondLength

double RDKit::MolDrawOptions::fixedBondLength
Initial value:
=
-1.0

Definition at line 172 of file MolDraw2D.h.

◆ fixedScale

double RDKit::MolDrawOptions::fixedScale
Initial value:
=
-1.0

Definition at line 167 of file MolDraw2D.h.

◆ flagCloseContactsDist

int RDKit::MolDrawOptions::flagCloseContactsDist = 3

Definition at line 127 of file MolDraw2D.h.

◆ highlightBondWidthMultiplier

int RDKit::MolDrawOptions::highlightBondWidthMultiplier = 8

Definition at line 157 of file MolDraw2D.h.

◆ highlightColour

DrawColour RDKit::MolDrawOptions::highlightColour {1, 0.5, 0.5}

Definition at line 120 of file MolDraw2D.h.

◆ highlightColourPalette

std::vector<DrawColour> RDKit::MolDrawOptions::highlightColourPalette

Definition at line 161 of file MolDraw2D.h.

◆ highlightRadius

double RDKit::MolDrawOptions::highlightRadius = 0.3

Definition at line 125 of file MolDraw2D.h.

◆ includeAtomTags

bool RDKit::MolDrawOptions::includeAtomTags
Initial value:
=
false

Definition at line 129 of file MolDraw2D.h.

◆ legendColour

DrawColour RDKit::MolDrawOptions::legendColour
Initial value:
{0, 0,
0}

Definition at line 142 of file MolDraw2D.h.

◆ legendFontSize

int RDKit::MolDrawOptions::legendFontSize = 12

Definition at line 136 of file MolDraw2D.h.

◆ maxFontSize

int RDKit::MolDrawOptions::maxFontSize = 40

Definition at line 138 of file MolDraw2D.h.

◆ multipleBondOffset

double RDKit::MolDrawOptions::multipleBondOffset = 0.15

Definition at line 144 of file MolDraw2D.h.

◆ padding

double RDKit::MolDrawOptions::padding
Initial value:
=
0.05

Definition at line 146 of file MolDraw2D.h.

◆ prepareMolsBeforeDrawing

bool RDKit::MolDrawOptions::prepareMolsBeforeDrawing = true

Definition at line 159 of file MolDraw2D.h.

◆ rotate

double RDKit::MolDrawOptions::rotate = 0.0

Definition at line 180 of file MolDraw2D.h.

◆ symbolColour

DrawColour RDKit::MolDrawOptions::symbolColour
Initial value:
{
0, 0, 0}

Definition at line 153 of file MolDraw2D.h.


The documentation for this struct was generated from the following file: