Public
This directory contains 5 workflows.
Fragment_SMILES_replace_multiple_fragments
<p>This workflow reads in multiple fragment or molecular SMILES patterns then exhaustively replaces each character of each SMILES string with a column of […]
Fragment_SMILES_replace_single_fragment
<p>This workflow reads in a fragment or molecular SMILES pattern then exhaustively replaces each character of the string with a column of alternative text […]
Grow tool all sites
<p>This workflow reads in a starting SMILES fragment or molecule from one column and a list of small SMILES patterns from another column. The workflow will […]
SDF to SDF remove salts and Hs
<p>This workflow reads in an SDF file, converts molecules to 2D image and then strips off salts, adds H's and rewrites the modified SDF file.</p> TAGS: […]