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New tools and filters for cheminfo
Browse files* Update Cheminformatrics use Cases
Add _cheminfo_tools.py with lipinksi filter , View Mol Image , View mol filter with smarts and smiles and highlights are done .
* update new filters and chembl webapi
update new filters and chembl webapi
veber, pains, muegge, brenk_aggregator_filter, egan , ghose , new qsar2.py code with matplotlib plots.
* update tools
update on chembl uniprot based search
* update the code
Delete the old files and folder
Put in example \ Cheminformatics folders
Chembl web service client with example
Plots with plot qsar and plot qsar2 with confidence intervals
* Update new code with new workspace
New workspace created deleted ex1 and ex2 .
Deleted the ecfp and maccs model .pkl file
examples/requirements.txt
CHANGED
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# Example of a requirements.txt file. LynxKite will automatically install anything you put here.
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faker
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matplotlib
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# Example of a requirements.txt file. LynxKite will automatically install anything you put here.
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faker
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matplotlib
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chembl_webresource_client
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rcsb-api
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itertools
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