rdkirdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo

Cheminformatics Tutorials - Herong's Tutorial Examples

∟rdkit.Chem.Draw - Handle Molecule Images

∟rdkirdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - 2D Molecule Drawing

This section provides a quick introduction on the rdkit.Chem.Draw.rdMolDraw2D module for 2D molecule drawing. It contains two molecule drawing class, MolDraw2DCairo for PNG and MolDraw2DSVG for SVG.

What Is rdkit.Chem.Draw.rdMolDraw2D Module? - rdkit.Chem.Draw.rdMolDraw2D module provides functionalities for 2D Molecule Drawing.

rdkit.Chem.Draw contains the following main classes:

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D - The base class that offers some shared methods for sub-classes:

d.ClearDrawing() - Clears the drawing by filling it with the background color.
d.DrawArrow(p1, p2) - Draws an arrow with the current drawing style.
d.DrawLine(p1, p2) - Draws a line with the current drawing style.
d.DrawMolecule(m) - Draws a molecule with the current molecule drawing options.
d.DrawReaction(r) - Draws a chemical reaction.
d.DrawRect(p1, p2) - Draws a rectangle with the current drawing style.
d.DrawString(p, s) - Draws a text string at a given point.
s = d.FontSize - Gets font size in pixels.
h = d.Height() - Gets the height of the drawing canvas.
w = d.LineWidth() - Gets the line width being used.
d.SetColour(c) - Sets the color being used for drawing and filling.
d.SetDrawOptions(o) - Sets the internal molecule drawing option object
d.SetFontSize(s) - Sets the font size in pixels.
d.SetLineWidth(w) - Sets the line width being used.
w = d.Width() - Gets the line width being used.
o = d.drawOptions() - Returns a pointer to the internal molecule drawing option object, so you can update it directly.

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DCairo - Sub-class of rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D that uses Cairo library for 2D molecule drawings. It offers some additional methods:

d = MolDraw2DCairo(w, h) - Initialize a MolDraw2DCairo object with given width and height.
d.FinishDrawing() - Finishes a MolDraw2DCairo drawing object.
p = d.GetDrawingText() - Gets the drawing as a PNG string.
d.WriteDrawingText(f) - Writes the drawing to a PNG file.

rdkit.Chem.Draw.rdMolDraw2D.MolDraw2DSVG - Sub-class of rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D that uses SVG library for 2D molecule drawings. It offers some additional methods:

d = MolDraw2DSVG(w, h) - Initialize a MolDraw2DCairo object with given width and height.
d.FinishDrawing() - Finishes a MolDraw2DCairo drawing object.
p = d.GetDrawingText() - Gets the drawing as a SVG string.
d.AddMoleculeMetadata() - Adds RDKit-specific information as hidden metadata

rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions - A special class representing a set of 2D molecule drawing options. Some of them are listed below with their default values:

addAtomIndices = False
addBondIndices = False
addStereoAnnotation = False
bondLineWidth = 2
centreMoleculesBeforeDrawing = False
circleAtoms = True
clearBackground = True
fixedBondLength = -1.0
fixedScale = -1.0
includeAtomTags = False
noAtomLabels = False
padding = 0.05
prepareMolsBeforeDrawing = True
rotate = 0.0
scaleBondWidth = False
...