This repository is the location for two related tasks: (1) neural network-based classification chemicals into their drug or functional categories, and (2) writing a manuscript related to task (1).
Current plan (10/01/2018) is to make no fewer than 2 neural networks that classify drugs. Both initial models will take SMILES as input.
will serve as a baseline classifier and be based on [RNN/LSTM]?
will turn SMILES into pictures using RDKit and then use those images as input for a CNN-based classifier.
The current manuscript outline is available in manuscript/manu.md