aqme
1.4.1

Quickstart

  • Installation
  • Running the tests
  • Features and modules
  • Requirements
  • Usage
  • Default and Required Parameters
  • Development

Video Tutorials

  • Video tutorials

Examples

  • Examples Python
    • 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
  • Examples Command line

YAML Templates

  • YAML Templates

API Reference

  • Main Modules
  • Other Modules

Misc

  • Versions
  • License
  • Help?
aqme
  • Examples Python
  • Conformer Generation
  • Edit on GitHub

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 2022, Shree Sowndarya S. V., Juan V. Alegre Requena, Alturaifi T., Pérez-Soto R., Robert S. Paton. Revision 4ddcbf4a.

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