Hi,
I’ve been trying a few o the examples in
http://www.rdkit.org/docs/Cookbook.html
<http://www.rdkit.org/docs/Cookbook.html>
and I’d like to use the Similarity Maps as shown below
from rdkit.Chem.Draw import SimilarityMaps
# helper function
def getProba(fp, predictionFunction):
return predictionFunction(fp)[0][1]
m5 = Chem.MolFromSmiles('c1ccccc1O')
fig, maxweight = SimilarityMaps.GetSimilarityMapForModel(m5,
SimilarityMaps.GetMorganFingerprint, lambda x: getProba(x, rf.predict_proba))
But I get this error.
/usr/local/lib/python2.7/site-packages/sklearn/utils/validation.py:395:
DeprecationWarning: Passing 1d arrays as data is deprecated in 0.17 and will
raise ValueError in 0.19. Reshape your data either using X.reshape(-1, 1) if
your data has a single feature or X.reshape(1, -1) if it contains a single
sample.
DeprecationWarning)
/usr/local/lib/python2.7/site-packages/sklearn/utils/validation.py:395:
DeprecationWarning: Passing 1d arrays as data is deprecated in 0.17 and will
raise ValueError in 0.19. Reshape your data either using X.reshape(-1, 1) if
your data has a single feature or X.reshape(1, -1) if it contains a single
sample.
DeprecationWarning)
/usr/local/lib/python2.7/site-packages/sklearn/utils/validation.py:395:
DeprecationWarning: Passing 1d arrays as data is deprecated in 0.17 and will
raise ValueError in 0.19. Reshape your data either using X.reshape(-1, 1) if
your data has a single feature or X.reshape(1, -1) if it contains a single
sample.
DeprecationWarning)
/usr/local/lib/python2.7/site-packages/sklearn/utils/validation.py:395:
DeprecationWarning: Passing 1d arrays as data is deprecated in 0.17 and will
raise ValueError in 0.19. Reshape your data either using X.reshape(-1, 1) if
your data has a single feature or X.reshape(1, -1) if it contains a single
sample.
DeprecationWarning)
Cheers,
Chris------------------------------------------------------------------------------
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