OpenFF NAGL 0.5.0+0.g98dd835.dirty documentation
openff.nagl
molecule

molecule

OpenFF NAGL 0.5.0+0.g98dd835.dirty documentation

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

Developer's Guide

Changelog
Dev Installation
Toolkit wrappers

API Reference

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

`molecule`

Structures for managing molecule graphs

AtomPropertiesLookupTable

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