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 = 16
 
int maxFontSize = 40
 
int minFontSize = 6
 
double annotationFontScale = 0.5
 
std::string fontFile = ""
 
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 = 2
 
bool scaleBondWidth = false
 
bool scaleHighlightBondWidth = true
 
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
 
bool explicitMethyl = false
 
bool includeRadicals
 
bool includeMetadata
 

Detailed Description

Definition at line 171 of file MolDraw2D.h.

Constructor & Destructor Documentation

◆ MolDrawOptions()

RDKit::MolDrawOptions::MolDrawOptions ( )
inline

Definition at line 259 of file MolDraw2D.h.

References RDKit::assignDefaultPalette().

Member Data Documentation

◆ addAtomIndices

bool RDKit::MolDrawOptions::addAtomIndices = false

Definition at line 242 of file MolDraw2D.h.

◆ addBondIndices

bool RDKit::MolDrawOptions::addBondIndices = false

Definition at line 243 of file MolDraw2D.h.

◆ additionalAtomLabelPadding

double RDKit::MolDrawOptions::additionalAtomLabelPadding = 0.0

Definition at line 207 of file MolDraw2D.h.

◆ addStereoAnnotation

bool RDKit::MolDrawOptions::addStereoAnnotation = false

Definition at line 245 of file MolDraw2D.h.

◆ annotationFontScale

double RDKit::MolDrawOptions::annotationFontScale = 0.5

Definition at line 197 of file MolDraw2D.h.

◆ atomColourPalette

ColourPalette RDKit::MolDrawOptions::atomColourPalette

Definition at line 224 of file MolDraw2D.h.

◆ atomHighlightsAreCircles

bool RDKit::MolDrawOptions::atomHighlightsAreCircles = false

Definition at line 246 of file MolDraw2D.h.

◆ atomLabelDeuteriumTritium

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

Definition at line 172 of file MolDraw2D.h.

◆ atomLabels

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

Definition at line 210 of file MolDraw2D.h.

◆ atomRegions

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

Definition at line 211 of file MolDraw2D.h.

◆ backgroundColour

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

Definition at line 190 of file MolDraw2D.h.

◆ bondLineWidth

int RDKit::MolDrawOptions::bondLineWidth = 2

Definition at line 214 of file MolDraw2D.h.

◆ centreMoleculesBeforeDrawing

bool RDKit::MolDrawOptions::centreMoleculesBeforeDrawing = false

Definition at line 249 of file MolDraw2D.h.

◆ circleAtoms

bool RDKit::MolDrawOptions::circleAtoms = true

Definition at line 175 of file MolDraw2D.h.

◆ clearBackground

bool RDKit::MolDrawOptions::clearBackground = true

Definition at line 188 of file MolDraw2D.h.

◆ continuousHighlight

bool RDKit::MolDrawOptions::continuousHighlight = true

Definition at line 177 of file MolDraw2D.h.

◆ dummiesAreAttachments

bool RDKit::MolDrawOptions::dummiesAreAttachments = false

Definition at line 174 of file MolDraw2D.h.

◆ explicitMethyl

bool RDKit::MolDrawOptions::explicitMethyl = false

Definition at line 251 of file MolDraw2D.h.

◆ fillHighlights

bool RDKit::MolDrawOptions::fillHighlights = true

Definition at line 179 of file MolDraw2D.h.

◆ fixedBondLength

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

Definition at line 232 of file MolDraw2D.h.

◆ fixedScale

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

Definition at line 227 of file MolDraw2D.h.

◆ flagCloseContactsDist

int RDKit::MolDrawOptions::flagCloseContactsDist = 3

Definition at line 183 of file MolDraw2D.h.

◆ fontFile

std::string RDKit::MolDrawOptions::fontFile = ""

Definition at line 199 of file MolDraw2D.h.

◆ highlightBondWidthMultiplier

int RDKit::MolDrawOptions::highlightBondWidthMultiplier = 8

Definition at line 217 of file MolDraw2D.h.

◆ highlightColour

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

Definition at line 176 of file MolDraw2D.h.

◆ highlightColourPalette

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

Definition at line 221 of file MolDraw2D.h.

◆ highlightRadius

double RDKit::MolDrawOptions::highlightRadius = 0.3

Definition at line 181 of file MolDraw2D.h.

◆ includeAtomTags

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

Definition at line 185 of file MolDraw2D.h.

◆ includeMetadata

bool RDKit::MolDrawOptions::includeMetadata
Initial value:
=
true

Definition at line 255 of file MolDraw2D.h.

◆ includeRadicals

bool RDKit::MolDrawOptions::includeRadicals
Initial value:
=
true

Definition at line 252 of file MolDraw2D.h.

◆ legendColour

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

Definition at line 201 of file MolDraw2D.h.

◆ legendFontSize

int RDKit::MolDrawOptions::legendFontSize = 16

Definition at line 192 of file MolDraw2D.h.

◆ maxFontSize

int RDKit::MolDrawOptions::maxFontSize = 40

Definition at line 194 of file MolDraw2D.h.

◆ minFontSize

int RDKit::MolDrawOptions::minFontSize = 6

Definition at line 196 of file MolDraw2D.h.

◆ multipleBondOffset

double RDKit::MolDrawOptions::multipleBondOffset = 0.15

Definition at line 203 of file MolDraw2D.h.

◆ padding

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

Definition at line 205 of file MolDraw2D.h.

◆ prepareMolsBeforeDrawing

bool RDKit::MolDrawOptions::prepareMolsBeforeDrawing = true

Definition at line 219 of file MolDraw2D.h.

◆ rotate

double RDKit::MolDrawOptions::rotate = 0.0

Definition at line 240 of file MolDraw2D.h.

◆ scaleBondWidth

bool RDKit::MolDrawOptions::scaleBondWidth = false

Definition at line 215 of file MolDraw2D.h.

◆ scaleHighlightBondWidth

bool RDKit::MolDrawOptions::scaleHighlightBondWidth = true

Definition at line 216 of file MolDraw2D.h.

◆ symbolColour

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

Definition at line 212 of file MolDraw2D.h.


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