OpenFF NAGL 0.3.7+9.g10c2555.dirty documentation
openff.nagl
molecule

molecule

OpenFF NAGL 0.3.7+9.g10c2555.dirty documentation

Overview
Installation
Theory
Designing a GCN
Training a NAGL model
Examples Using OpenFF NAGL

Developer's Guide

Dev Installation
Toolkit wrappers

CLI Reference

CLI Reference

API Reference

openff.nagl
- domains
- features
- molecule
- nn
- toolkits
- training
- utils
- GNNModel

`molecule`

Structures for managing molecule graphs

© Copyright 2021+ Open Force Field Initiative.

Created using Sphinx 6.2.1. and the Open Force Field Sphinx theme

An Open Force Field Initiative project.