Hi,
I am trying to replicate the tutorial on visualising maps of gasteiger
charges.
>>> from rdkit.Chem.Draw import SimilarityMaps>>> mol =
>>> Chem.MolFromSmiles('COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc54)CC3)oc21')>>>
>>> AllChem.ComputeGasteigerCharges(mol)>>> contribs =
>>> [float(mol.GetAtomWithIdx(i).GetProp('_GasteigerCharge')) for i in
>>> range(mol.GetNumAtoms())]>>> fig =
>>> SimilarityMaps.GetSimilarityMapFromWeights(mol, contribs, colorMap='jet',
>>> contourLines=10)
However when I visualise the image:
>>> fig.show()
The window only shows a small portion of the image. Saving the figure has
the same problem.
Any help much appreciated!
Ed Pyzer-Knapp
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