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

#include <MolDraw2DHelpers.h>

Public Types

enum class  LegendPosition { Bottom , Top , Left , Right }

Public Member Functions

 MolDrawOptions ()

Public Attributes

bool atomLabelDeuteriumTritium
bool dummiesAreAttachments = false
bool circleAtoms = true
bool splitBonds = false
DrawColour highlightColour {1.0, 0.5, 0.5, 1.0}
bool continuousHighlight = true
bool fillHighlights = true
double highlightRadius = 0.3
int flagCloseContactsDist = 3
bool includeAtomTags
bool clearBackground = true
DrawColour backgroundColour
DrawColour queryColour
int legendFontSize = 16
double legendFraction
int maxFontSize = 40
int minFontSize = 6
int fixedFontSize
double annotationFontScale = 0.5
std::string fontFile = ""
DrawColour legendColour
LegendPosition legendPosition = LegendPosition::Bottom
bool legendVerticalText = true
double multipleBondOffset = 0.15
double padding
double componentPadding = 0.0
double additionalAtomLabelPadding = 0.0
std::map< int, std::string > atomLabels
bool noAtomLabels
std::vector< std::vector< int > > atomRegions
DrawColour symbolColour
DrawColour annotationColour
DrawColour atomNoteColour
DrawColour bondNoteColour
double bondLineWidth = 2.0
bool scaleBondWidth = false
bool scaleHighlightBondWidth = true
int highlightBondWidthMultiplier = 8
bool prepareMolsBeforeDrawing = true
std::vector< DrawColour > highlightColourPalette
ColourPalette atomColourPalette
double fixedScale
double fixedBondLength
double rotate = 0.0
bool addAtomIndices = false
bool addBondIndices = false
bool isotopeLabels = true
bool dummyIsotopeLabels = true
bool addStereoAnnotation = false
bool showAllCIPCodes = false
bool atomHighlightsAreCircles = false
MultiColourHighlightStyle multiColourHighlightStyle
bool centreMoleculesBeforeDrawing = false
std::uint32_t drawingExtentsInclude
bool explicitMethyl = false
bool includeRadicals
bool includeMetadata
bool comicMode = false
int variableBondWidthMultiplier = 16
double variableAtomRadius = 0.4
DrawColour variableAttachmentColour
bool includeChiralFlagLabel
bool simplifiedStereoGroupLabel
bool unspecifiedStereoIsUnknown = false
bool singleColourWedgeBonds
bool useMolBlockWedging = false
double scalingFactor = 20.0
double baseFontSize
bool drawMolsSameScale = true
bool useComplexQueryAtomSymbols
bool bracketsAroundAtomLists = true
bool standardColoursForHighlightedAtoms

Detailed Description

Definition at line 174 of file MolDraw2DHelpers.h.

Member Enumeration Documentation

◆ LegendPosition

enum class RDKit::MolDrawOptions::LegendPosition
strong

Legend position relative to the molecule (only Bottom supported in drawMolecules grid; all four work for single-molecule drawing).

Enumerator
Bottom 
Top 
Left 
Right 

Definition at line 220 of file MolDraw2DHelpers.h.

Constructor & Destructor Documentation

◆ MolDrawOptions()

RDKit::MolDrawOptions::MolDrawOptions ( )
inline

Definition at line 348 of file MolDraw2DHelpers.h.

References RDKit::assignDefaultPalette(), atomColourPalette, and highlightColourPalette.

Member Data Documentation

◆ addAtomIndices

bool RDKit::MolDrawOptions::addAtomIndices = false

Definition at line 276 of file MolDraw2DHelpers.h.

◆ addBondIndices

bool RDKit::MolDrawOptions::addBondIndices = false

Definition at line 277 of file MolDraw2DHelpers.h.

◆ additionalAtomLabelPadding

double RDKit::MolDrawOptions::additionalAtomLabelPadding = 0.0

Definition at line 232 of file MolDraw2DHelpers.h.

◆ addStereoAnnotation

bool RDKit::MolDrawOptions::addStereoAnnotation = false

Definition at line 281 of file MolDraw2DHelpers.h.

◆ annotationColour

DrawColour RDKit::MolDrawOptions::annotationColour
Initial value:
{0.0, 0.0, 0.0,
1.0}

Definition at line 242 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ annotationFontScale

double RDKit::MolDrawOptions::annotationFontScale = 0.5

Definition at line 210 of file MolDraw2DHelpers.h.

◆ atomColourPalette

ColourPalette RDKit::MolDrawOptions::atomColourPalette

Definition at line 258 of file MolDraw2DHelpers.h.

Referenced by MolDrawOptions(), RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ atomHighlightsAreCircles

bool RDKit::MolDrawOptions::atomHighlightsAreCircles = false

Definition at line 284 of file MolDraw2DHelpers.h.

◆ atomLabelDeuteriumTritium

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

Definition at line 175 of file MolDraw2DHelpers.h.

◆ atomLabels

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

Definition at line 235 of file MolDraw2DHelpers.h.

◆ atomNoteColour

DrawColour RDKit::MolDrawOptions::atomNoteColour
Initial value:
{
0.0, 0.0, 0.0, 1.0}

Definition at line 244 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ atomRegions

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

Definition at line 238 of file MolDraw2DHelpers.h.

◆ backgroundColour

DrawColour RDKit::MolDrawOptions::backgroundColour
Initial value:
{
1.0, 1.0, 1.0, 1.0}

Definition at line 196 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ baseFontSize

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

Definition at line 330 of file MolDraw2DHelpers.h.

◆ bondLineWidth

double RDKit::MolDrawOptions::bondLineWidth = 2.0

Definition at line 248 of file MolDraw2DHelpers.h.

◆ bondNoteColour

DrawColour RDKit::MolDrawOptions::bondNoteColour
Initial value:
{
0.5, 0.5, 1.0, 1.0}

Definition at line 246 of file MolDraw2DHelpers.h.

Referenced by RDKit::setMonochromeMode().

◆ bracketsAroundAtomLists

bool RDKit::MolDrawOptions::bracketsAroundAtomLists = true

Definition at line 342 of file MolDraw2DHelpers.h.

◆ centreMoleculesBeforeDrawing

bool RDKit::MolDrawOptions::centreMoleculesBeforeDrawing = false

Definition at line 289 of file MolDraw2DHelpers.h.

◆ circleAtoms

bool RDKit::MolDrawOptions::circleAtoms = true

Definition at line 178 of file MolDraw2DHelpers.h.

◆ clearBackground

bool RDKit::MolDrawOptions::clearBackground = true

Definition at line 194 of file MolDraw2DHelpers.h.

◆ comicMode

bool RDKit::MolDrawOptions::comicMode = false

Definition at line 301 of file MolDraw2DHelpers.h.

◆ componentPadding

double RDKit::MolDrawOptions::componentPadding = 0.0

Definition at line 230 of file MolDraw2DHelpers.h.

◆ continuousHighlight

bool RDKit::MolDrawOptions::continuousHighlight = true

Definition at line 183 of file MolDraw2DHelpers.h.

◆ drawingExtentsInclude

std::uint32_t RDKit::MolDrawOptions::drawingExtentsInclude
Initial value:
=
DrawElement::ALL

Definition at line 291 of file MolDraw2DHelpers.h.

◆ drawMolsSameScale

bool RDKit::MolDrawOptions::drawMolsSameScale = true

Definition at line 334 of file MolDraw2DHelpers.h.

◆ dummiesAreAttachments

bool RDKit::MolDrawOptions::dummiesAreAttachments = false

Definition at line 177 of file MolDraw2DHelpers.h.

◆ dummyIsotopeLabels

bool RDKit::MolDrawOptions::dummyIsotopeLabels = true

Definition at line 279 of file MolDraw2DHelpers.h.

◆ explicitMethyl

bool RDKit::MolDrawOptions::explicitMethyl = false

Definition at line 294 of file MolDraw2DHelpers.h.

◆ fillHighlights

bool RDKit::MolDrawOptions::fillHighlights = true

Definition at line 185 of file MolDraw2DHelpers.h.

◆ fixedBondLength

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

Definition at line 266 of file MolDraw2DHelpers.h.

◆ fixedFontSize

int RDKit::MolDrawOptions::fixedFontSize
Initial value:
=
-1

Definition at line 207 of file MolDraw2DHelpers.h.

◆ fixedScale

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

Definition at line 261 of file MolDraw2DHelpers.h.

◆ flagCloseContactsDist

int RDKit::MolDrawOptions::flagCloseContactsDist = 3

Definition at line 189 of file MolDraw2DHelpers.h.

◆ fontFile

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

Definition at line 212 of file MolDraw2DHelpers.h.

◆ highlightBondWidthMultiplier

int RDKit::MolDrawOptions::highlightBondWidthMultiplier = 8

Definition at line 251 of file MolDraw2DHelpers.h.

◆ highlightColour

DrawColour RDKit::MolDrawOptions::highlightColour {1.0, 0.5, 0.5, 1.0}

Definition at line 182 of file MolDraw2DHelpers.h.

◆ highlightColourPalette

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

Definition at line 255 of file MolDraw2DHelpers.h.

Referenced by MolDrawOptions().

◆ highlightRadius

double RDKit::MolDrawOptions::highlightRadius = 0.3

Definition at line 187 of file MolDraw2DHelpers.h.

◆ includeAtomTags

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

Definition at line 191 of file MolDraw2DHelpers.h.

◆ includeChiralFlagLabel

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

Definition at line 310 of file MolDraw2DHelpers.h.

◆ includeMetadata

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

Definition at line 298 of file MolDraw2DHelpers.h.

◆ includeRadicals

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

Definition at line 295 of file MolDraw2DHelpers.h.

◆ isotopeLabels

bool RDKit::MolDrawOptions::isotopeLabels = true

Definition at line 278 of file MolDraw2DHelpers.h.

◆ legendColour

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

Definition at line 216 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ legendFontSize

int RDKit::MolDrawOptions::legendFontSize = 16

Definition at line 200 of file MolDraw2DHelpers.h.

◆ legendFraction

double RDKit::MolDrawOptions::legendFraction
Initial value:
=
0.1

Definition at line 202 of file MolDraw2DHelpers.h.

◆ legendPosition

LegendPosition RDKit::MolDrawOptions::legendPosition = LegendPosition::Bottom

Definition at line 221 of file MolDraw2DHelpers.h.

◆ legendVerticalText

bool RDKit::MolDrawOptions::legendVerticalText = true

When legend is Left or Right, draw text vertically (one character per line). Ignored for Top/Bottom.

Definition at line 224 of file MolDraw2DHelpers.h.

◆ maxFontSize

int RDKit::MolDrawOptions::maxFontSize = 40

Definition at line 204 of file MolDraw2DHelpers.h.

◆ minFontSize

int RDKit::MolDrawOptions::minFontSize = 6

Definition at line 206 of file MolDraw2DHelpers.h.

◆ multiColourHighlightStyle

MultiColourHighlightStyle RDKit::MolDrawOptions::multiColourHighlightStyle
Initial value:
=
MultiColourHighlightStyle::CIRCLEANDLINE

Definition at line 287 of file MolDraw2DHelpers.h.

◆ multipleBondOffset

double RDKit::MolDrawOptions::multipleBondOffset = 0.15

Definition at line 225 of file MolDraw2DHelpers.h.

◆ noAtomLabels

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

Definition at line 236 of file MolDraw2DHelpers.h.

◆ padding

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

Definition at line 228 of file MolDraw2DHelpers.h.

◆ prepareMolsBeforeDrawing

bool RDKit::MolDrawOptions::prepareMolsBeforeDrawing = true

Definition at line 253 of file MolDraw2DHelpers.h.

◆ queryColour

DrawColour RDKit::MolDrawOptions::queryColour
Initial value:
{0.5, 0.5, 0.5,
1.0}

Definition at line 198 of file MolDraw2DHelpers.h.

◆ rotate

double RDKit::MolDrawOptions::rotate = 0.0

Definition at line 274 of file MolDraw2DHelpers.h.

◆ scaleBondWidth

bool RDKit::MolDrawOptions::scaleBondWidth = false

Definition at line 249 of file MolDraw2DHelpers.h.

◆ scaleHighlightBondWidth

bool RDKit::MolDrawOptions::scaleHighlightBondWidth = true

Definition at line 250 of file MolDraw2DHelpers.h.

◆ scalingFactor

double RDKit::MolDrawOptions::scalingFactor = 20.0

Definition at line 328 of file MolDraw2DHelpers.h.

◆ showAllCIPCodes

bool RDKit::MolDrawOptions::showAllCIPCodes = false

Definition at line 282 of file MolDraw2DHelpers.h.

◆ simplifiedStereoGroupLabel

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

Definition at line 312 of file MolDraw2DHelpers.h.

◆ singleColourWedgeBonds

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

Definition at line 321 of file MolDraw2DHelpers.h.

◆ splitBonds

bool RDKit::MolDrawOptions::splitBonds = false

Definition at line 179 of file MolDraw2DHelpers.h.

◆ standardColoursForHighlightedAtoms

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

Definition at line 344 of file MolDraw2DHelpers.h.

◆ symbolColour

DrawColour RDKit::MolDrawOptions::symbolColour
Initial value:
{
0.0, 0.0, 0.0,
1.0}

Definition at line 239 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ unspecifiedStereoIsUnknown

bool RDKit::MolDrawOptions::unspecifiedStereoIsUnknown = false

Definition at line 316 of file MolDraw2DHelpers.h.

◆ useComplexQueryAtomSymbols

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

Definition at line 337 of file MolDraw2DHelpers.h.

◆ useMolBlockWedging

bool RDKit::MolDrawOptions::useMolBlockWedging = false

Definition at line 325 of file MolDraw2DHelpers.h.

◆ variableAtomRadius

double RDKit::MolDrawOptions::variableAtomRadius = 0.4

Definition at line 306 of file MolDraw2DHelpers.h.

◆ variableAttachmentColour

DrawColour RDKit::MolDrawOptions::variableAttachmentColour
Initial value:
= {
0.8, 0.8, 0.8, 1.0}

Definition at line 308 of file MolDraw2DHelpers.h.

Referenced by RDKit::setDarkMode(), and RDKit::setMonochromeMode().

◆ variableBondWidthMultiplier

int RDKit::MolDrawOptions::variableBondWidthMultiplier = 16

Definition at line 304 of file MolDraw2DHelpers.h.

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