Examples Jupyter Notebook

The examples shown here can be run from the python prompt or from jupyter notebooks. Many pre-defined jupyter notebooks can be downloaded from GitHub in the Example_workflows folder.

• 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
  • Using AQME to set up a PySCF calculation
  • Benchmarking methods
• Correction of QM Output
  • Analyzing the output files
• End to End Examples
  • Strychnine
  • Diels-Alder reactions
  • Solubility descriptors
• Descriptor Generation