Hi All,
What is the best way to rewrite in rdkit.Chem.Draw import SimilarityMaps
def calcAtomGaussians(mol, a=0.03, step=0.02, weights=None):
As mlab.bivariate_normal
<https://matplotlib.org/api/mlab_api.html#matplotlib.mlab.bivariate_normal>
is deprecated.
Should we use scipy multivarate function
<https://docs.scipy.org/doc/scipy-0.14.0/reference/generated/scipy.stats.multivariate_normal.html#scipy.stats.multivariate_normal>
or is there any other best method?
I was trying to use SimilarityMaps.GetSimilarityMapForFingerprint, and got
the error:
home/kiran/anaconda3/envs/rdkit-2018_03_1/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py:285:
MatplotlibDeprecationWarning: The bivariate_normal function was deprecated
in version 2.2.
Z = mlab.bivariate_normal(X, Y, a, a, mol._atomPs[0][0],
mol._atomPs[0][1]) * weights[0]
/home/kiran/anaconda3/envs/rdkit-2018_03_1/lib/python3.5/site-packages/rdkit/Chem/Draw/__init__.py:287:
MatplotlibDeprecationWarning: The bivariate_normal function was deprecated
in version 2.2.
Zp = mlab.bivariate_normal(X, Y, a, a, mol._atomPs[i][0],
mol._atomPs[i][1])
I was using latest RDKit 2018.03.1.
Thanks,
Kiran
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