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1. keras-molecules keras-molecules Public

   Forked from maxhodak/keras-molecules

   Autoencoder network for learning a continuous representation of molecular structures.

   Python

2. shannon-entropy shannon-entropy Public

   Recovery of active molecules from larger dataset using shannon entropy as selection metric

   Python 2

3. TargetID TargetID Public

   Target Identification Workflow using CHEMBL Naive Bayes approach

   Python

4. Maximize_Entropy Maximize_Entropy Public

   Selects subset of molecules from set that meets bit diversity requirements

   Python