CSV-SMILES File Handling

This component is intended to handle SMILES coming from a CSV file. Molecule structure column is casted as SMILES, names as desired ("Molecule" by default), and set as the first column. Molecule id is set as row id. Other columns are kept or discarded according with selection and casted accrding to their type (the type order is to first check if the values are dates, then integer, long, double, and finally string).

Options

Set molecule ID as row ID

Select whether the molecule ID defined in the interactive view should be used as row ID.

Keep mol_id as column

Select whether the molecule ID column should be kept as column (it can be set as rowID).

Molecule column name

Set the name you want to give to molecule structure column.

Nodes

• Column Filter6 ×
• String Manipulation (Variable)4 ×
• CASE Switch End3 ×
• CASE Switch Start3 ×
• Column Rename3 ×
• Show all 29 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME JavaScript Views
• FeatureKNIME Javasnippet
• FeatureKNIME Quick Forms

Links

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