Auto3D

Getting Started

  • Installation
  • Migrating from v2 to v3
  • Usage
  • CLI Reference
  • Advanced Usage
  • How-To Guides

Basic Tutorials

  • Auto3D Quick Start
  • Tutorial: Getting Optimized Conformers and Energies
  • Performance Tuning Guide
  • Large-Scale Conformer Generation

Drug Discovery

  • Virtual Screening Library Preparation
  • Tautomer and Protomer Analysis for Drug Discovery
  • Stereochemistry in Drug Discovery
  • Docking Integration

Computational Chemistry

  • Reaction Thermodynamics with Auto3D
  • Boltzmann Populations and Conformational Analysis
  • Strain Energy Analysis
  • 3D Molecular Descriptors for ML/QSAR

Integration Workflows

  • Molecular Dynamics Preparation
  • Quantum Chemistry Refinement

Additional Examples

  • SPE calculation
  • Geometry optimization
  • Thermodynamics
  • Tautomers Tutorial
  • Tautomer Enumeration with Custom NNP
  • Using custom NNPs with Auto3D

Reference

  • API Reference
  • Citation
Auto3D
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