catalyst-repurposing

ongoing work on repurposing ligand designs for pd/ni catalysis

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
Master Ligand Dataset.xlsx		Master Ligand Dataset.xlsx
README.md		README.md
Unsupervised Learning.ipynb		Unsupervised Learning.ipynb
atom_label_from_opt_files-version2.ipynb		atom_label_from_opt_files-version2.ipynb
atoms_label.csv		atoms_label.csv
catalyst-reaction-bipartite-network.ipynb		catalyst-reaction-bipartite-network.ipynb
dataframe_neighbors.csv		dataframe_neighbors.csv
descriptor_complex_spe-version2.ipynb		descriptor_complex_spe-version2.ipynb
descriptor_data.csv		descriptor_data.csv
dummy-bipartite-network-with-evaluation.ipynb		dummy-bipartite-network-with-evaluation.ipynb
filtered_CO2-ethylene.csv		filtered_CO2-ethylene.csv
filtered_CO_nonalt-ethylene.csv		filtered_CO_nonalt-ethylene.csv
filtered_ethylene-vinyl chloride.csv		filtered_ethylene-vinyl chloride.csv
lig_id-lig_name.csv		lig_id-lig_name.csv
lig_id-lig_name.xlsx		lig_id-lig_name.xlsx
master_ligand_dataset.csv		master_ligand_dataset.csv
master_ligand_dataset_2.csv		master_ligand_dataset_2.csv
master_ligand_dataset_3.csv		master_ligand_dataset_3.csv
opt files		opt files
unique_lig_name_list.csv		unique_lig_name_list.csv
unique_list.csv		unique_list.csv
unsupervised learning.ipynb		unsupervised learning.ipynb

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