[Rdkit-discuss] How to set bond width with use of MolDraw2DSVG

[Lukas P. <lp...@eb...>]

Hi all,

 

First of all, my configuration is following:

macOS: 10.14

conda: 4.5.11

python: 3.6.6

rdkit: 2018.09.01

 

I just tried to set bond width for 2D SVG images and I run into situation I don’t understand much (nothing surprising ☺). I’m aware of 2 ways how to generate SVG images

 

A simple one

from rdkit import Chem

from rdkit.Chem import Draw

width=100

mol = Chem.MolFromSmiles('c1cc(CCCO)ccc1')

Draw.DrawingOptions.bondLineWidth = 10

Draw.MolToFile(mol, 'img.svg', size=(width, width))

 

Here I can set bondLineWidth, it works like a charm, but if I use the other approach I know, which allows a bit more configuration,

 

from rdkit import Chem

from rdkit.Chem import Draw

mol = Chem.MolFromSmiles('c1cc(CCCO)ccc1')

drawer = Draw.MolDraw2DSVG(width, width)

options = drawer.drawOptions()

options.bondLineWidth = 10 # does not work

Draw.DrawingOptions.bondLineWidth = 10 # does not work either

mol = Draw.PrepareMolForDrawing(mol)

drawer.DrawMolecule(mol)

drawer.FinishDrawing()

with open(f'img.svg', 'w') as f:

    f.write(drawer.GetDrawingText())

 

the bondLineWidth property is not part of the object returned by drawOptions(). And setting it in a similar fashion as with the previous case does not work. So, I am bit puzzled at this point, If I do something wrong, or if it is possible to set it at all in the other approach.

 

At best, I’d like to set the other approach as it allows a bit more configuration and I would like to avoid manipulating the svg text directly. I appreciate all your help.

 

Thank you!

Lukas