The column table containing the SMILES of the query molecules.
Similarity threshold (effective only with similarity search)
The similarity threshold parameter specifies the minimum level of structural similarity required between the query molecule and database entries for them to be considered matches in the similarity search. Expressed as a percentage, this threshold allows users to fine-tune the search results based on their needs.%%00010%%00010Value Range: 40 to 100%%00010- 40: The default lower limit, allowing for broader identification of structurally similar compounds.%%00010- 100: Targets only identical structures, ensuring precise matches.%%00010%%00010Usage Note: This parameter is applicable only when the selected search method is "Similarity". Make sure to adjust this setting accordingly for similarity-based searches.
Search method
Select the search method to define how the query molecule is compared against entries in the ChEMBL database.%%00010%%00010Options:%%00010- Similarity Search: Finds compounds with a structural resemblance to the query molecule, based on a specified similarity threshold.%%00010- Substructure Search: Identifies compounds that contain the query molecule as a substructure, providing results that share a common molecular framework.
ChEMBL search base URL
ChEMBL API URL for performing the search (note: the current default value depends on ChEMBL and may change in the future)
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 mail@nodepit.com.
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.
