CCDC GOLD Ligand Prep

This component takes SMILES strings as input and prepares high-quality 3D structures suitable as input to GOLD. As well as a SMILES column, the input table must include a column containing unique names for the ligands.

The prepared ligand structures will be included in the output table in a column called 'gold_input'.

Note that, at present, this component only handles generation of 3D structures. Thus, the required protonation state and tautomer of the input ligand must be specified in the input SMILES. In addition, if stereochemistry is not completely specified in the input, an arbitrary stereoisomer will be created.

Options

SMILES column

The column in the input table containing input structures as SMILES strings.

Name column

A column containing a unique name/identifier for each input structure.

Nodes

• Column Selection Configuration2 ×
• Molecule Type Cast2 ×
• Component Input1 ×
• Component Output1 ×
• Python Script (1⇒1)1 ×
• RDKit Add Hs1 ×
• RDKit From Molecule1 ×
• RDKit Generate Coords1 ×
• RDKit To Molecule1 ×

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Python 2 Integration (legacy)
• FeatureKNIME Quick Forms
• FeatureRDKit Nodes Feature

Links

• No links available