This software package implements convolutional nets which can take molecular graphs of arbitrary size as input. These are useful for predicting the properties of novel molecules, and are designed to be a drop-in replacement for Morgan or ECFP fingerprints.
Duvenaud, David, et al. "Convolutional networks on graphs for learning molecular fingerprints." arXiv preprint arXiv:1509.09292 (2015).
circular fingerprints, Neural Graph Network, substructures,
Curator: laiwei.cool@gmail.com