On Wed, Feb 11, 2015 at 10:43 PM, Soren Wacker <[email protected]> wrote:
>
> I am looking for a keyword to draw molecules black and white or greyscale
>
> e.g. Draw.MolsToImage(...,keyword?)
>
> is there something like this?
>
>
There's not a direct option for it, but you can easily get the color scheme
of your choice by using the DrawingOptions object:
In [1]: from rdkit import Chem
In [2]: from rdkit.Chem import AllChem
In [3]: from rdkit.Chem import Draw
In [4]: m = Chem.MolFromSmiles('c1ccc(O)c(N)c1F')
In [5]: AllChem.Compute2DCoords(m)
Out[5]: 0
In [6]: opt = Draw.DrawingOptions()
In [7]: from collections import defaultdict
In [8]: dd = defaultdict(lambda:(0,0,0)) # <- use a default color of black
In [11]: opt.elemDict=dd
In [12]: img = Draw.MolToImage(m,options=opt)
hope this helps,
-greg
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