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molli Case Study 1: KRAS Barrier Calculation
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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 minimization, as well as ORCA relaxed surface scan.

.. toctree::
   :maxdepth: 1

   007-kras.ipynb

Supplementary Scripts
---------------------

The following supplementary scripts are part of this case study:

- `Supplementary Script 1: scan.py <scan.html>`_
- `Supplementary Script 2: rb_w1_opt.py <rb_w1_opt.html>`_
- `Supplementary Script 3: rb_w2_opt.py <rb_w2_opt.html>`_
- `Supplementary Script 4: rb_w3_opt.py <rb_w3_opt.html>`_

.. toctree::
   :maxdepth: 1
   :hidden:

   scan
   rb_w1_opt
   rb_w2_opt
   rb_w3_opt