Figure 4

Molecule curation and atom signature descriptor generation workflow: The Iterative SDfile Reader takes the Structure-Data File (SDF) of compounds ( Input SDF ) as input and pass the structures down the workflow for molecule curation and atom signature generation. The number of structures to be read, and pumped down the workflow can be configured (Iterations). As soon as the molecule is read, the Tag Molecules with UUID worker tags the molecule with Universal Unique IDentifier (UUID) to keep track of it during the process. The Molecule connectivity checker worker checks the connectedness of the structure and removes counter ions and disconnected fragments. The Remove sugar groups worker removes linear and ring sugars from the structures. The Curate Strange Elements worker removes structure containing elements other than non-metals. Finally, the Generate Atom Signatures worker generates atom signature for each atom in a curated compound, tagged with the respective UUID of the compound. The generated atom signatures are written out to a text file (signatures file) using the Text File Writer worker. The SDF of compound structures can be written out to a file, after tagging with UUID (Tagged SDFile), and also after any curation step (Curated SDF) using the SDFile Writer worker. This workflow can be freely downloaded at http://www.myexperiment.org/workflows/2120.html.