molli Case Study 2: NMR Prediction of Cladosporin

The objective of this task is to use the molli workflow to transition from .CDXML molecular drawings to full-fledged 3D structures with subsequent CREST//GFN2-XTB conformer generation, ORCA equilibrium structure minimizations and GIAO-DFT NMR predictions.

• molli Study case: Cladosporin GIAO-DFT NMR prediction

Supplementary Script

The following supplementary script is a part of this case study:

• Supplementary Script: workflow.py