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Restore Cheminformatics example workspace.
c53e4f2
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Remove docs. "lynxkite.core" is now "lynxkite_core".
aa7be3b
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Remove `matplotlib.use("agg")` workarounds.
78e4b04 -
Fix capitalization in box names.
505dbb9 -
Rename Cheminfo workspaces to have pretty names.
77be113 -
Revert "Revert "Abhik update""
Unverified signaturecc95e47 -
Revert "Abhik update (#197)"
Unverified signatureThis reverts commit 97641b5cc26a4fd91f1f3127420dadf0e6197fe6.cee24bf
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Abhik update (#197)
Unverified signature* 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 * remove crdt remove crdt * Update various chemical filters and workflow Update filters like ghose, veber, egan , muegge, brenk which are important for drug discovery Update on pdb worklfow with in rcsb_api pdb composite search function searches pdbs with ligand ids pd…97641b5
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Move requirements into Cheminformatics.
e5ef389
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New tools and filters for cheminfo
Unverified signature* 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 file4cf35ad
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Update Cheminformatrics use Cases (#155)
Unverified signature* 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 . * Delete binary files. Create "Cheminformatics" folder for examples. * MACCSkeys was undefined. rows was unused. * Give ops human-readable names. * Example workspace without images. * Collapse parameters on "image" type boxes. * Allow slow visualization boxes too. * Simpler gallery drawing. * Output for visualizations is now left empty. --------- Co-authored-by: Daniel Darabos <darabos.daniel@gmail.com>9d40ea2