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DDA_​workshop_​nodes

Molecule Constuction Nodes Input and Output Handling Table Handling Molecule Scoring Fragment Bioisostere substitutions table removes duplicate molecules based on SMILES structure Draw the structure of the first component (amines) Draw the structure of the second component (anhydride) Press F10 to edit. Default: paracetamol Lipinski Ro5 violations TPSA treshold Lipinski Ro5 violations TPSA treshold Press F10 to download list as CSV Unsuitable/unstable organic groups Passes only mol column to the script RDKit molecular descriptors PAINS, NIH, and ZINC filtering criteria CDK molecular descriptors Set Epsilon Value PubChem Commercial source = Aldrich MW <= 300 g/mol Table Creator Table Reader RDKit From Molecule Duplicate Row Filter Draw the structure Draw the structure Draw the structure Expression Expression Download RDKit Substructure Filter Column Filter RDKit Descriptor Calculation RDKit Molecule Catalog Filter Molecular Properties Slider Widget Atom Based Construction Epsilon Greedy Search Fragment Based Construction SDF Reader Reaction Enumeration Molecule Constuction Nodes Input and Output Handling Table Handling Molecule Scoring Fragment Bioisostere substitutions table removes duplicate molecules based on SMILES structure Draw the structure of the first component (amines) Draw the structure of the second component (anhydride) Press F10 to edit. Default: paracetamol Lipinski Ro5 violations TPSA treshold Lipinski Ro5 violations TPSA treshold Press F10 to download list as CSV Unsuitable/unstable organic groups Passes only mol column to the script RDKit molecular descriptors PAINS, NIH, and ZINC filtering criteria CDK molecular descriptors Set Epsilon Value PubChem Commercial source = Aldrich MW <= 300 g/mol Table Creator Table Reader RDKit From Molecule Duplicate Row Filter Draw the structure Draw the structure Draw the structure Expression Expression Download RDKit Substructure Filter Column Filter RDKit Descriptor Calculation RDKit Molecule Catalog Filter Molecular Properties Slider Widget Atom Based Construction Epsilon Greedy Search Fragment Based Construction SDF Reader Reaction Enumeration

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Created by: JWebster001
Created at: 2025-03-09
On NodePit since: 2025-04-25
Last update: 2025-05-12
Created with KNIME version: v5.4.2

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