Hi Joos,
On Tue, Feb 16, 2016 at 7:34 AM, Joos Kiener <[email protected]> wrote:
>
> I'm trying to draw a grid using Draw.MolsToGridImage. However I have
> different number of molecules per row. If I use "None" for columns where no
> molecules should be an exception is thrown (c++ signature does not match,
> mol vs NoneType).
>
> Is there any easy why to to this? Or do I need to roll my own function?
>
Nice idea, and pretty easy to do. It's a small change to
$RDBASE/rdkit/Chem/Draw/__init__.py to ignore None :
glandrum@Otter:/scratch/RDKit_git/rdkit/Chem/Draw$ git diff -w
diff --git a/rdkit/Chem/Draw/__init__.py b/rdkit/Chem/Draw/__init__.py
index 08df30a..f7742f3 100644
--- a/rdkit/Chem/Draw/__init__.py
+++ b/rdkit/Chem/Draw/__init__.py
@@ -315,8 +315,10 @@ def
MolsToGridImage(mols,molsPerRow=3,subImgSize=(200,200),legends=None,
highlights=None
if highlightAtomLists and highlightAtomLists[i]:
highlights=highlightAtomLists[i]
-
res.paste(MolToImage(mol,subImgSize,legend=legends[i],highlightAtoms=highlights,
- **kwargs),(col*subImgSize[0],row*subImgSize[1]))
+ if mol is not None:
+ img =
MolToImage(mol,subImgSize,legend=legends[i],highlightAtoms=highlights,
+ **kwargs)
+ res.paste(img,(col*subImgSize[0],row*subImgSize[1]))
return res
def ReactionToImage(rxn, subImgSize=(200,200),**kwargs):
We'll get this checked in on github in the next day or so.
-greg
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