Biomedical Engineering Reference
In-Depth Information
Figure 6.7
Filtering duplicates
output port) and duplicates (second output port) simply based on the
number previously mentioned.
The last part of the workfl ow consists of writing the different sets of
molecules to fi les (Figure 6.8). The upper row takes the unique molecules
determined in the previous step and joins them with the table containing the
converted molecules. This is necessary because they get lost during the
group by operation (although this step can be omitted if one is only
interested in the IDs of the SMILES). The converted molecules also provide
a good 2D depiction for further inspection. The Row Filter node is
important. It removes the unique molecules that come from the second
Figure 6.8
Writing out the results
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