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

API Reference
Auto3D.exceptions.OptimizationError
View page source

Auto3D.exceptions.OptimizationError

exception Auto3D.exceptions.OptimizationError

Bases: Auto3DError

Base exception for optimization-related errors.

Previous Next

© Copyright IsayevLab.

Built with Sphinx using a theme provided by Read the Docs.