OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation logo
  • OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation
  • openff.nagl
  • toolkits
toolkits
openff-nagl

OpenFF NAGL 0.5.2+0.g5fc48db.dirty documentation

openff-nagl
  • 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
      • openeye
      • openff
      • rdkit
      • registry
      • NAGLOpenEyeToolkitWrapper
      • NAGLRDKitToolkitWrapper
      • NAGL_TOOLKIT_REGISTRY
    • training
    • utils
    • GNNModel

toolkits

Extensions of the OpenFF Toolkit ToolkitWrappers for use with NAGL.

Modules

openeye

Functions using the OpenEye toolkit

openff

rdkit

Functions using the RDKit toolkit

registry

Defining the NAGLToolkitRegistry class.

Classes

NAGLOpenEyeToolkitWrapper

NAGLRDKitToolkitWrapper

NAGL_TOOLKIT_REGISTRY

SequentialLayers
openeye
© 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.