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VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
30 stars 4 forks source link

Fix TSNE perpelexity parameter for sklearn 1.2.1 #248

Open himaghna opened 1 year ago

JacksonBurns commented 1 year ago

@himaghna I found out that the issue is (currently) only in the tests themselves, and was able to patch it over like this. If you could check in the clustering if it is possible that the default perplexity (30.0, as of sklearn 1) would ever be less than the number of samples and then write some defensive test for it, we should be covered.

JacksonBurns commented 1 year ago

slight correction, it is now len(self.test_smiles) instead of n_features