Hi,
Please ignore my previous email. I forgot to assign bitInfo while defining
fingerprints and thus got an error message.
Thanks,
Mandar Kulkarni
On Tue, Dec 1, 2020 at 12:10 PM Mandar Kulkarni <
mandar.kulkarni.c...@gmail.com> wrote:
> Hello,
>
> I have started learning RDKit recently and trying a tutorial from a
> Youtube video. I am trying RDKit (2020.03.3) on google colab and observed
> an error for the following command to draw MorganBits
>
> ####
> bi = {}
>
> prints = [(glycine, x, bi) for x in fp.GetOnBits()]
> Draw.DrawMorganBits(prints, molsPerRow=4, legends=[str(x) for x in
> fp.GetOnBits()])
> #prints[1]
>
> ######
>
> But I get an error for DrawMorganBits
>
> KeyError Traceback (most recent call last)
>
> <ipython-input-61-b317d131df9d> in <module>()
> 2
> 3 prints = [(glycine, x, bi) for x in fp.GetOnBits()]
> ----> 4 Draw.DrawMorganBits(prints, molsPerRow=4, legends=[str(x) for x in
> fp.GetOnBits()])
> 5 #prints[1]
>
> 2 frames
>
> /usr/local/lib/python3.6/dist-packages/rdkit/Chem/Draw/IPythonConsole.py
> in DrawMorganBits(drawOptions, *args, **kwargs)
> 246 else:
> 247 fn = Draw.DrawMorganBits
> --> 248 return _DrawBit(fn, *args, drawOptions=drawOptions, **kwargs)
> 249
> 250
>
> /usr/local/lib/python3.6/dist-packages/rdkit/Chem/Draw/IPythonConsole.py
> in _DrawBit(fn, *args, **kwargs)
> 204 if 'useSVG' not in kwargs:
> 205 kwargs['useSVG'] = ipython_useSVG
> --> 206 res = fn(*args, **kwargs)
> 207 if kwargs['useSVG']:
> 208 return SVG(res)
>
> /usr/local/lib/python3.6/dist-packages/rdkit/Chem/Draw/__init__.py in
> DrawMorganBits(tpls, **kwargs)
> 678 whichExample = 0
> 679
> --> 680 atomId, radius = bitInfo[bitId][whichExample]
> 681 envs.append((mol, atomId, radius))
> 682 return DrawMorganEnvs(envs, **kwargs)
>
> KeyError: 1
>
> Please can you suggest what I am missing here? Thanks in advance.
>
>
> Regards,
> Mandar Kulkarni
>
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