Molecule to CDK

Converts the elements in one of the input table's columns into an internal format (CDKCell), which can then be rendered as molecule or used for further computations. The target column must contain string representations of molecules (SDF, Mol2, SMILES [no stereo information], CML, InChI).

For on untyped InChI or SMILES string, the line notation is inferred. If the string starts with "InChI=", the InChI parser is used, the SMILES parser otherwise. The option's dialog will not automatically select an input column as a string cell may not contain the right input, in contrast to typed SDF, Mol2, or SMILES cells.

This node uses CDK classes to parse and display structures.

Input ports

1. Type: Table
   Molecules to parse
   Table containing molecules to parse

Output ports

1. Type: Table
   Parsed molecules
   Table with the parsed molecules