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Multi-channel_PINN: investigating scalable and transferable neural networks for drug discovery

Paper on Journal of Cheminformatics

Some packages are required as followed:

Python (version 2.7) was used. Keras (version 2.2.0) and Tensorow (1.9.0), RDKit (version 2017.03.3), scikit-learn (version 0.19), SciPy (version1.2.0), ProtVec and Mol2vec.