Coevolution of catalysts

Various illustration and computational analogies for a research article about optimization of organic chemistry catalysts using the coevolution approach:

(article data to be added)

Requirements

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

Reproducing figures from the article

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.

See respective scripts for the paths to raw dataframes in /data/

Name		Name	Last commit message	Last commit date
Latest commit History 20 Commits
data		data
figures/embeddings		figures/embeddings
Figure_2B.py		Figure_2B.py
Figure_4A.py		Figure_4A.py
LICENSE		LICENSE
README.md		README.md
annealing.py		annealing.py
chemspace.py		chemspace.py
compile_data.py		compile_data.py
gitignore		gitignore
halides_clustering.py		halides_clustering.py
halides_selection.py		halides_selection.py
halides_selection_filter_excel_input.py		halides_selection_filter_excel_input.py
halides_selection_mainfig.py		halides_selection_mainfig.py
halides_selection_server.py		halides_selection_server.py
npa_benchmarks.py		npa_benchmarks.py
sketch-3dsmax.py		sketch-3dsmax.py
sketch.py		sketch.py
substrate_colors.py		substrate_colors.py
temp-sketches.py		temp-sketches.py

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yaroslavsobolev/coevolution-of-catalysts

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Coevolution of catalysts

Requirements

Reproducing figures from the article

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