This algorithm uses a new reaction fingerprint to predict the reaction type of a reaction. The fingerprint is made up of a concatenation of the fingerprints of the reactant and reagent molecules in the reaction.
The code in the neural fingerprint directory is heavily based on :
Convolutional Networks on Graphs for Learning Molecular Fingerprints
The code for the above paper can be found at : HIPS/neural-fingerprint
This package requires:
This software was primarily written by Jennifer Wei and David Duvenaud We'd also love to hear about your experiences with this package in general. Drop us an email!