Various illustration and computational analogies for a research article about optimization of organic chemistry catalysts using the coevolution approach:
(article data to be added)
- rdkit 2020.03.1
- matplotlib 3.1.0
- scikit-learn 1.0.2
- cairosvg 2.7.1
- skunk 1.3.0
- icecream 2.1.3
- map4 (MinHashed Atom-Pair)
- tmap 1.0.6
- tqdm 4.66.1
To reproduce the Figure 2B, run the Figure_2B.py script.
To reproduce the Figure 4A, run the Figure_4A.py script.
To reproduce the Figure 4B, run the halides_clustering.py script.
To reproduce the ligands UMAP, run the ligands_mapping_mainfig.py script.
See respective scripts for the paths to raw dataframes in /data/