`openff.nagl`

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

Modules

`config`	Classes that define configuration options for training or using a GNN Model.
`domains`
`features`	Atom and bond features for GNN models.
`lookups`
`molecule`	Structures for managing molecule graphs
`nn`	Components for constructing and processing GNN models
`toolkits`	Extensions of the OpenFF Toolkit ToolkitWrappers for use with NAGL.
`training`	Options for training a GNN.
`utils`	Assorted utilities, including resonance structure generation

Classes

A GNN model for predicting properties of molecules.