KNIME CDK Integration version 1.5.700.v201906121445 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
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.
To use this node in KNIME, install KNIME-CDK from the following update site:
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.