aqme

Quickstart

  • Installation
  • Users with no Python experience

Video Tutorials

  • Video tutorials

Examples

  • Examples Jupyter Notebook
  • Examples Command line
    • 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
    • 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
  • Conformer Generation
  • View page source

Conformer Generation

  • Organic Molecule generated from SMILES
  • Noncovalent bimolecular complex generated from SMILES
  • SN2 TS generated from SMILES
  • Metal complex from SMILES input
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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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