These are not errors. They are warnings, as stated in the messages.
Do you have any evidence that the procedure is not working? If not, the
reason is unlikely to be these warnings.
What the message is saying is that in a future release of sklearn
(scikit-learn), the calling code will have to use the validation module
differently.
I don't know this part of RDKit, but the purport is presumably that whoever
is maintaining the part of RDKit that calls the validation module (directly
or indirectly) will have to make the change described in the warning
messages before RDKit starts using version 0.19 of sklearn. A quick google
search indicates that version 0.19 hasn't been released yet, so the current
calling protocol should work for now. But we have been forewarned....
-P.
On Wed, Jan 18, 2017 at 2:26 PM, Chris Swain <sw...@mac.com> wrote:
> Hi,
>
> I’ve been trying a few o the examples in 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 functiondef 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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