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Update README.rst
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charnley authored Jan 2, 2025
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Expand Up @@ -21,18 +21,23 @@ You have two molecules, A and B, and want to calculate the structural difference



.. list-table:: Title
:columns: 2
.. list-table::
:columns: 3
:header-rows: 1

* - Figure
- Desc
* - A
- B
- C

* - |fig1.1|
- Nothing
* - |fig1.3|
- Centered
* - |fig1.3|
- Rotated
- |fig1.2|
- |fig1.3|

* - RMSD = 2.8
- RMSD = 0.8
- RMSD = 0.2

**Figure 1**: **A** shows two molecules in space, unchanged. **B** shows the molecule re-centered (translated) ontop of eachother. **C** shows the molecules rotated to fit each other, with the true RMSD.


.. |fig1.1| image:: https://raw.githubusercontent.com/charnley/rmsd/refs/heads/charnley/doc/notebooks/fig_rmsd_nothing.png
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