Re: [Rdkit-discuss] multiline legend in MolsToGridImage
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Re: [Rdkit-discuss] multiline legend in MolsToGridImage
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From: Pavel P. <pav...@uk...> - 2016-12-20 13:59:54
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Thank you, that helped!
I noticed that I need to substantially increase the height of the image
to make the second line visible. If I'll want to draw more lined I
should increase the height further.
Pavel.
On 12/20/2016 03:14 PM, Peter Gedeck wrote:
> Hello,
>
> I thought we had removed all of these by now. I'll open an issue and
> fix the code.
>
> Best,
>
> Peter
>
>
> On Tue, Dec 20, 2016 at 6:01 AM David Hall <li...@co...
> <mailto:li...@co...>> wrote:
>
> The replace and split methods were removed from the string module
> in python3. You can replace the code as follows:
>
> s = s.replace('\r\n', '\n')
> s = s.replace('\n\r', '\n')
> s = s.replace('\r', '\n')
> lines = s.split('\n')
>
>
> On Tue, Dec 20, 2016 at 2:45 AM, Pavel Polishchuk
> <pav...@uk... <mailto:pav...@uk...>> wrote:
>
> Hi,
>
> I try to print multiline legends for molecules in a grid and
> use the following code from notebook
>
> from rdkit import Chem
> from rdkit.Chem import Draw
> # from rdkit.Chem.Draw import IPythonConsole
>
> mols = [Chem.MolFromSmiles(s) for s in ["CCC", "CCCCC"]]
> legends = ["1\nCCC", "2\nCCCCC"]
> Draw.MolsToGridImage(mols, molsPerRow=5,
> subImgSize=(200,200), legends=legends)
>
> it returns error: AttributeError: module 'string' has no
> attribute 'replace'(full stack is below)
>
> If I uncomment IPythonConsole import then it returns the
> picture with labels, but with spaces instead of new line symbols.
>
> What can I do in this situation? RDKit 2016.03.2
>
> Kind regards,
> Pavel.
>
>
> ---------------------------------------------------------------------------
> AttributeError Traceback (most recent call last)
> <ipython-input-2-684f4abceace> in<module>() 1 mols = [Chem.MolFromSmiles(s) for s in ["CCC",
> "CCCCC"]]2 legends = ["1\nCCC", "2\nCCCCC"]----> 3p =
> Draw.MolsToGridImage(mols, molsPerRow=5, subImgSize=(200,200),
> legends=legends)/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py
> in MolsToGridImage(mols, molsPerRow, subImgSize, legends,
> highlightAtomLists, useSVG, **kwargs) 387 else:388 return
> _MolsToGridImage(mols,molsPerRow=molsPerRow,subImgSize=subImgSize,
> --> 389legends=legends, highlightAtomLists=highlightAtomLists,
> **kwargs) 390 391 def ReactionToImage(rxn,
> subImgSize=(200,200),**kwargs):/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py
> in _MolsToGridImage(mols, molsPerRow, subImgSize, legends,
> highlightAtomLists, **kwargs) 334
> highlights=highlightAtomLists[i]335 if mol is not None:-->
> 336img =
> _moltoimg(mol,subImgSize,highlights,legends[i],**kwargs)337
> res.paste(img,(col*subImgSize[0],row*subImgSize[1]))338 return
> res/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py
> in _moltoimg(mol, sz, highlights, legend, **kwargs) 302 if not
> hasattr(rdMolDraw2D,'MolDraw2DCairo'):303 img =
> MolToImage(mol,sz,legend=legend,highlightAtoms=highlights, -->
> 304**kwargs) 305 else:306 nmol =
> rdMolDraw2D.PrepareMolForDrawing(mol,kekulize=kwargs.get('kekulize',True))/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py
> in MolToImage(mol, size, kekulize, wedgeBonds, fitImage,
> options, canvas, **kwargs) 132 #
> color=(0,0,1),fill=False,stroke=True)133
> font=Font(face='sans',size=12)-->
> 134canvas.addCanvasText(legend,pos,font)135 136 if
> kwargs.get('returnCanvas',False):/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/Chem/Draw/spingCanvas.py
> in addCanvasText(self, text, pos, font, color, **kwargs) 72
> labelP = pos[0]-txtWidth/2+offset,pos[1]+txtHeight/273 color =
> convertColor(color)--->
> 74self.canvas.drawString(text,labelP[0],labelP[1],font,color=color)75
> return (bw,bh,offset)76
> /home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/sping/PIL/pidPIL.py
> in drawString(self, s, x, y, font, color, angle, **kwargs) 313
> if '\n' in s or '\r' in s:314 self.drawMultiLineString(s, x,y,
> font, color, angle, --> 315**kwargs) 316 return317 if not
> font: font =
> self.defaultFont/home/pavel/anaconda3/envs/my-rdkit-env/lib/python3.5/site-packages/rdkit/sping/pid.py
> in drawMultiLineString(self, s, x, y, font, color, angle,
> **kwargs) 393 dy = h * math.cos(angle*math.pi/180.0)394 dx = h
> * math.sin(angle*math.pi/180.0)--> 395s = string.replace(s,
> '\r\n', '\n')396 s = string.replace(s, '\n\r', '\n')397 s =
> string.replace(s, '\r', '\n')AttributeError: module 'string'
> has no attribute 'replace'
>
>
>
> ------------------------------------------------------------------------------
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