ORCA Descriptors Documentation

A Python library for automatic calculation of quantum chemical descriptors for QSAR analysis using ORCA quantum chemistry software.

Note

This documentation is also available in Russian / Эта документация также доступна на русском языке.

Contents

Documentation

• Installation
  • Requirements
  • Installing ORCA
  • Installing the Library
  • Verification
• Tutorial
  • Using as a Python Library
  • Using as a Command-Line Tool
  • Example Workflow
  • Available Descriptors
• Batch Processing Tutorial
  • Installation
  • Basic Usage
  • Working with Pandas
  • Defining Descriptors with XMolecule API
  • Selecting Descriptors
  • Parallelization
  • Progress Tracking
  • Error Handling
  • Example: QSAR Dataset Preparation
  • Example: Batch Processing with Custom Parameters
  • Tips and Best Practices
  • Available Descriptors
• Descriptors Reference
  • Energy Descriptors
  • DFT-Based Descriptors
  • Charge Descriptors
  • Thermodynamic Descriptors
  • Geometric Descriptors
  • Reactivity Descriptors
  • Topological Descriptors
  • Physicochemical Descriptors
  • Autocorrelation Descriptors
  • Summary of Requirements
• Benchmark and Time Estimation
  • Overview
  • How It Works
  • Why It’s Needed
  • Running a Benchmark
  • Estimating Calculation Time
  • Automatic Parameter Scaling
  • Benchmark File Location
• API Reference
  • Orca Class
• Command-Line Interface
  • Commands
  • Available Parameters
  • Help
• Changelog
  • Version 0.3.4
  • Version 0.3.3
  • Version 0.3.0
  • Version 0.2.2

Indices and tables

• Index

• Module Index

• Search Page