abhik1368 commited on
Commit
370b4fd
·
1 Parent(s): a601665

New tools and filters for cheminfo

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* 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

Files changed (1) hide show
  1. examples/requirements.txt +3 -0
examples/requirements.txt CHANGED
@@ -1,3 +1,6 @@
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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