ConvPred_data

The file <strong>"USPTO_DUT_Wang.xlsx</strong>" contains the reactions that are extracted from the USPTO 1976-2016 databse. It only contains the reactions that are in the form of A+B&gt;C to make sure all the reactions are compatible with our convolutional algorithm. We used sigma-profiles and ECFP4 to train two different models. They are available in the "<strong>.npy</strong>" files where molecules and their feature vectors are stored in the form of key and value pairs (i.e., python dict). <br> The "<strong>VRF(sigma).7z</strong>" contains the python script used to generate certain VRF(sigma) for chemical reactions.