BisphosphineConformerSelection

Code for: https://doi.org/10.26434/chemrxiv-2025-6dthd

Running the scripts

The scripts used in this work have been tested in Python version 3.11.7. In order to run the scripts, set up a Python environment following the below instructions:

Using conda environment.yml file

• Run conda env create -n conf_selection --file environment.yml

Using requirements.txt file

• Set up a conda environment (Python 3.11.7): conda create --name conf_selection python=3.11.7
• Install the required packages: pip install -r requirements.txt

Guide to the Jupyter notebooks

FeatureSpaceLigandSelection.ipynb

Contains code for the generation of the bisphosphine ligand space and the selection of ligands for testing in the conformer selection workflow. See Section 2 of the Supporting Information.

ConformerEnsembleAnalysis.ipynb

Contains code used for the analysis of CREST conformer ensembles. See Section 3 of the Supporting Information. For details on how CREST conformer searches were performed, see Section 1.1 of the Supporting Information.

CREST_DFT_FeatureComparison.ipynb

Contains code for the comparison of the electronic, steric and geometric features obtained for the DFT-refined and non-DFT-refined (geometries obtained from CREST) structures, see Section 4 of the Supporting Information.

EquidistantConformers.ipynb

Contains code for selection of conformers based on GFN2-xTB energy as well as steric/geometric bisphosphine ligand features. See Section 5 of the Supporting Information.

Heck_MLR_Model.ipynb and SIA_DTR_Model.ipynb

Contains code used for generation of models of the Hayashi-Heck cross-coupling and SIA aryl carbonylation datasets. Note that the DFT calculations used to generate features can be found on Zenodo: