Code

AQME Tutorials    

The Automated Quantum Mechanical Environments (AQME) is a set of automated QM workflows, including:  

  • RDKit- and CREST-based conformer generation starting from individual files, SMILES or databases 
  • Creation of QM input files starting from multiple formats
  • Post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, etc.
  • Generation of xTB, DFT and RDKit descriptors in JSON and CSV files

ROBERT Tutorials   

The Refiner and Optimizer of a Bunch of Existing Regression Tools (ROBERT) contains automated ML protocols that start from databases in CSV files and produce publication-quality results, including: 

  • R2, MAE, RMSE of training, validation and test sets 
  • SHAP analysis 
  • Cross validation and x/y shuffle tests