aqme

Quickstart

  • Installation
  • Users with no Python experience

Video Tutorials

  • Video tutorials

Examples

  • Examples Jupyter Notebook
  • Examples Command line
    • Conformer Generation
    • QM Input Generation
    • Correction of QM Output
    • End to End Examples
    • Descriptor Generation

API Reference

  • Main Modules
  • Other Modules

Technical

  • Requirements
  • Basic usage
  • Default and Required Parameters
  • Tests
  • Features and Modules

Misc

  • Versions
  • Development
  • License
  • Help?
aqme
  • Examples Command line
  • View page source

Examples Command line

In this section you will find the same examples as shown in the python examples section but with their corresponding commandline instructions when possible.

  • Conformer Generation
    • Organic Molecule generated from SMILES
    • Noncovalent bimolecular complex generated from SMILES
    • SN2 TS generated from SMILES
    • Metal complex from SMILES input
  • QM Input Generation
    • Generate Gaussian Inputs
    • Generate ORCA Inputs
    • Benchmarking methods
  • Correction of QM Output
    • Analyzing the output files
  • End to End Examples
    • Strychnine
    • Diels-Alder reactions
    • Solubility descriptors
  • Descriptor Generation
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© Copyright 2024, Juan V. Alegre Requena, Shree Sowndarya S. V., Alturaifi T., Pérez-Soto R., Robert S. Paton.

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