End to End Examples

• Strychnine
  • Step 1: CSEARCH conformational sampling
  • Step 2: Creating Gaussian input files for optimization and frequency with QPREP
  • Step 3: Running Gaussian inputs for optimization and frequency calcs externally
  • Step 4: QCORR analysis including isomerization filter
  • Step 5: Resubmission of unsuccessful calculations (if any) with suggestions from AQME
  • Step 6: Creating Gaussian input files for NMR calcs with QPREP
  • Step 7: Running Gaussian NMR calcs
  • Step 8: Obtaining Boltzmann weighted NMR shifts with QDESCP
  • Step 9: Calculating conformer populations with GoodVibes
• Diels-Alder reactions
  • Step 1: Determining distance and angle constraints for TSs
  • Step 2: CSEARCH conformational sampling
  • Step 3: Creating Gaussian input files for optimization and frequency with QPREP
  • Step 4: Running Gaussian inputs for optimization and frequency calcs externally
  • Step 5: QCORR analysis
  • Step 6: Resubmission of unsuccessful calculations (if any) with suggestions from AQME
  • Step 7: Creating DLPNO input files for ORCA single-point energy calculations
  • Step 8: Running ORCA inputs for single point energy calcs externally
  • Step 9: Calculating PES with goodvibes
• Solubility descriptors
  • Step 1: Run CSEARCH (RDKit) on the CSV
  • Step 2 : Run xTB calculations using QDESCP
  • Step 3 : Create the CSV file with descriptors for the GNN model
  • Step 4: Run the gnn.py to get results