[Rdkit-discuss] Fwd: highlightColor in Draw.MolsToGridImage()

[DmitriR <xz...@gm...>]

Dear all,

Thanks again for the very useful comments. 
Re. PNG quality, I installed cairocffi via conda, and now the images look great.
(Could be useful to add a suggestion to do this to the conda install instructions on the Install page)
 
However, I still don't seem to have rdMolDraw2D.MolDraw2DCairo() (code below).
Thus the PNG generation options per http://nbviewer.jupyter.org/github/rdkit/UGM_2015/blob/master/Notebooks/Whats_new.ipynb
do not work. 

Does this mean I need to *build* rdkit with cairocffi libraries? (as opposed to using a conda install)

http://www.rdkit.org/docs/Install.html doesn't say much about cairo.
There are several alternative build strategies (with homebrew and conda harnesses, straight from source). 
I looked at the descriptions and ran some experiments with no particular success.
Before I dig deeper into the build scripts:

Could somebody perhaps recommend the (build or install) procedure to get full PNG drawing functionality for python3 on OSX? 

Thanks!

Best,
Dmitri

==

% conda install -c rdkit rdkit

...

import rdkit
from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import rdMolDraw2D

rdkit.__version__
'2016.03.1'

import cairocffi
cairocffi.__path__ 
['/Users/dmitri/anaconda3/lib/python3.5/site-packages/cairocffi']

hasattr(rdMolDraw2D,'MolDraw2DCairo') 
False



> Begin forwarded message:
> 
> From: DmitriR <xz...@gm...>
> Subject: Re: [Rdkit-discuss] highlightColor in Draw.MolsToGridImage()
> Date: July 17, 2016 at 2:42:26 PM EDT
> To: Greg Landrum <gre...@gm...>
> Cc: RDKit Discuss <rdk...@li...>
> 
>> Also a couple of related questions (that might have an analogous answer):
>> 
>> (1) is there a way to change the resolution of the PNG images produced by Draw.MolToImage(mol)?
>> The resulting images look low-res and pretty jagged on my screen.
>> I can change the size, but I couldn't find anything in the API for the resolution.
>> 
>> The jagged images are typically because you don't have either aggdraw or cairo installed. When this is the case, the RDKit uses a lowest-common-denominator approach to drawing that is better than nothing, but still looks pretty crappy.
> 
> Yes, this must be it. 
> I am just using the conda rdkit install
> OSX with python 3.5: rdkit 2016.03.1  np110py35_0
> 
> Thanks.
> Dmitri