Leela S. Dodda leelasd
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iwatobipen
/ rgroup_deconposition_rdkit20200301.ipynb
Created
July 8, 2020 03:25
rgroup decomposition with pandas tool kit
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PatWalters
/ compare_rocs_plec.ipynb
Created
May 30, 2020 19:45
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iwatobipen
/ Horizontal_display_SVGmols.ipynb
Created
May 1, 2020 08:00
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iwatobipen
/ AttentiveFP with color bar.ipynb
Created
April 26, 2020 14:00
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bitsnaps
/ dataset_clustering.py
Last active
April 9, 2024 12:11
Clustering using AgglomerativeClustering and silhouette scoring
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| # Create a file "dataset.csv" with these values (don't forget to remove the '#' before each line): | |
| # ID,Height,time_of_day,resolution | |
| # 272,1.567925,1.375000,0.594089 | |
| # 562,1.807508,1.458333,0.594089 | |
| # 585,2.693542,0.416667,0.594089 | |
| # 610,1.036305,1.458333,0.594089 | |
| # 633,1.117111,0.416667,0.594089 | |
| # 658,1.542407,1.458333,0.594089 | |
| # 681,1.930844,0.416667,0.594089 | |
| # 802,1.505548,1.458333,0.594089 |
iwatobipen
/ parchai_charge_viz.ipynb
Created
January 8, 2020 12:00
QM based partial charge calculation and visualization
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iwatobipen
/ cats2d_example_2.ipynb
Created
December 4, 2019 13:01
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greglandrum
/ Schmidtke_ReversingReactions.ipynb
Last active
October 27, 2020 22:52
Schmidtke_ReversingReactions.ipynb
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iwatobipen
/ enum_cpds.ipynb
Created
November 20, 2019 12:58
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