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public

This directory contains 7 workflows.

Iconimg2str 

collab version with Simon Richards

IconIndigo-pains 

Modified to use SD file as input, and PAINS strings in SMARTS format from Rajarshi Guha. "PAINS Substructure Filters as SMARTS. […]

IconIndigo-pains-recursive 

and recursive-loop filter workflow by Iris http://tech.knime.org/forum/knime-users/row-filter-with-mulitple-criteria-question#post-27527 Modified to use SD […]

IconRDKIT-bioisosteres 

Modified to use transform structures with reactions SMARTS list containing, for example, bioisostere transformations.

IconRDKIT-pains 

Modified to use SD file as input, and PAINS strings in SMARTS format from Rajarshi Guha. "PAINS Substructure Filters as SMARTS. […]

IconRDKIT-pains-parallel 

Modified to use SD file as input, and PAINS strings in SMARTS format from Rajarshi Guha. "PAINS Substructure Filters as SMARTS. […]

Icontext2str 

Restrict extracted terms with these nodes.