lipinski_​check_​workflow_​annotated

pass = 1, fail = 0

Tool name: lipinski_check

Calculates Lipinski rule-of-five properties for one or more molecules. Accepts a KNIME table with a canonical_smiles column. If a SMILES string is provided, it takes priority over the input table. Returns pass/fail per rule, violation count, and overall Lipinski result. Output is available as a full table (all molecules with all computed columns) or a filtered table containing only chembl_id (if applicable), canonical_smiles, and lipinski_check (pass, fail, or n/a). Note: comma as delimiter may cause issues with extended SMILES formats.

lipinski_full_table

All input molecules with computed Lipinski descriptors (MW, HBA, HBD, LogP), per-rule pass/fail columns, violation count, and overall Lipinski pass/fail.

lipinski_filtered_table

A reduced table containing chembl_id (if applicable), canonical_smiles, and lipinski_check (pass, fail, or n/a) for all input molecules.

compounds

A KNIME table containing at least a canonical_smiles column. Optionally include a chembl_id column to carry identifiers through to the output.

remove, otherwise it will display a table on every call of the tool