lipinski_check
<p>Tool name: <strong>lipinski_check</strong></p><p>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).</p>
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).
Nodes
- Rule Engine5 ×
- String Manipulation2 ×
- Workflow Output2 ×
- Column Filter1 ×
- Concatenate1 ×
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Extensions
- FeatureKNIME AI Extension
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME Javasnippet
- FeatureKNIME Math Expression (JEP)
- Show all 7 modules
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