Leela S. Dodda leelasd
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leelasd
/ mmpcut_rules.ipynb
Created
February 17, 2022 13:32
— forked from iwatobipen/mmpcut_rules.ipynb
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leelasd
/ sim_map.ipynb
Created
February 17, 2022 13:31
— forked from iwatobipen/sim_map.ipynb
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leelasd
/ view_diff.ipynb
Created
February 17, 2022 13:30
— forked from iwatobipen/view_diff.ipynb
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leelasd
/ AAPF.ipynb
Created
February 17, 2022 13:28
— forked from iwatobipen/AAPF.ipynb
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leelasd
/ rdkit_contrib_freewilson.ipynb
Created
February 17, 2022 13:28
— forked from iwatobipen/rdkit_contrib_freewilson.ipynb
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leelasd
/ get_fp_frag.ipynb
Created
February 17, 2022 13:27
— forked from iwatobipen/get_fp_frag.ipynb
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leelasd
/ dataset_clustering.py
Created
February 9, 2022 17:45
— forked from bitsnaps/dataset_clustering.py
Clustering using AgglomerativeClustering and silhouette scoring
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| # dataset.csv | |
| # 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 |
leelasd
/ explainable_images_for_mols.ipynb
Created
December 5, 2021 20:24
— forked from rkakamilan/explainable_images_for_mols.ipynb
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leelasd
/ retrieve_bioactivity_info_from_chembl.py
Created
November 15, 2021 03:30
— forked from avrilcoghlan/retrieve_bioactivity_info_from_chembl.py
Python script to query the ChEMBL database to retrieve a list of compounds with bioactivities for certain target proteins, and then retrieve information on the molecular properties of those compounds
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| import pandas as pd # uses pandas python module to view and analyse data | |
| import requests # this is used to access json files | |
| #====================================================================# | |
| # using a list of known targets, find compounds that are active on these targets: | |
| def find_bioactivities_for_targets(targets): | |
| targets = ",".join(targets) # join the targets into a suitable string to fulfil the search conditions of the ChEMBL api |
leelasd
/ combination.ipynb
Created
June 12, 2021 01:18
— forked from iwatobipen/combination.ipynb
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