OpenFF NAGL 0.3.2+0.g64f9c25.dirty documentation
openff.nagl
molecule

molecule

OpenFF NAGL 0.3.2+0.g64f9c25.dirty documentation

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

Developer's Guide

Dev Installation
Toolkit wrappers

API Reference

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

`molecule`

Structures for managing molecule graphs

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