openff.nagl

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

Modules

domains

features

Atom and bond features for GNN models.

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

utils

Assorted utilities, including resonance structure generation

Classes