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