`openff.nagl`

A toolkit for the generation of neural network models for predicting molecule properties.

Modules

`features`	Atom and bond features for GNN models.
`molecule`	Structures for managing molecule graphs
`nn`	Components for constructing and processing GNN models
`storage`	Classes to handle storage of labelled data for training
`toolkits`	Extensions of the OpenFF Toolkit ToolkitWrappers for use with NAGL.
`utils`	Assorted utilities, including resonance structure generation

Classes

A model that applies a graph convolutional step followed by pooling and readout steps.