Biomedical Engineering Reference
In-Depth Information
selected columns are arranged in a data table with, for example, four
columns and as many rows as necessary to show all the products. A PDF
is subsequently created from this table using the Table to PDF node,
which is available on the KNIME Update Site as an extension.
The content of the meta-node that creates two sets of reactants is shown
in Figure 6.10. First, the table containing the SDF records is processed
with the Molecule to RDKit node, which converts the molecules into an
internal format. Subsequently the converted molecules are passed to two
Substructure Filter nodes that fi lter the molecules based on a SMARTS
pattern. In the upper branch only amines pass the fi lter (SMARTS pattern
[NX3;H2,H1;!$(NC=O)]
), whereas in the lower branch only acids can
pass through (SMARTS pattern
[CX3](=O)[OX2H1]
). Both molecule
sets are then passed through a Row Sampling node. Usually, the user can
enter several parameters for sampling (e.g. the number of rows to pass
through, if random or stratifi ed sampling should be performed, or if only
Figure 6.10
Contents of the meta-node
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