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20 changes: 5 additions & 15 deletions docs/source/benchmarks/small_molecules/conformer_selection.rst
Original file line number Diff line number Diff line change
Expand Up @@ -29,32 +29,22 @@ the following metrics:
Dataset
-------

The **Wiggle150** \ [#f1]_ dataset of highly strained conformers, contains 50 conformers for each of
three representative drug-like molecules: Adenosine, Benzylpenicillin, and Efavirenz.
The **Folmsbee** \ [#f1]_ dataset of up to 10 near-minimum conformers of around 700 organic molecules. The reference level of theory for the energy labels is DLPNO-CCSD(T). Below are two examples of conformer ensembles for the molecules "astex_1gkc" and "omegacsd_HEKZAY".

.. list-table::
:widths: 33 33 33
:widths: 50 50
:header-rows: 0

* - .. figure:: img/ado00.png
* - .. figure:: img/astex_1gkc.png
:width: 100%
:align: center
:figclass: align-center

Adenosine
- .. figure:: img/bpn00.png
- .. figure:: img/omegacsd_HEKZAY.png
:width: 100%
:align: center
:figclass: align-center

Benzylpenicillin
- .. figure:: img/efa00.png
:width: 100%
:align: center
:figclass: align-center

Efavirenz


Interpretation
--------------
Expand All @@ -67,4 +57,4 @@ and testing. Since the energy differences in this dataset are rather large, the
References
----------

.. [#f1] R. Brew, [...], C. Wagen, ChemRxiv 2025. DOI:10.26434/chemrxiv-2025-4mbsk-v3
.. [#f1] Dakota Folmsbee, Geoffrey Hutchison; "Assessing conformer energies using electronic structure and machine learning methods" Quantum Chemistry 2020 DOI: https://doi.org/10.1002/qua.26381
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