Mcule_​searches

This component searches the Mcule database via API, and appends the data to the existing input table. Please note that in case of the similarity and substructure searches, each search result is displayed in a different row, and the input data is therefore duplicated with each hit. If a molecule is not found, the input data will still be kept in the output file. The output file does not keep the order of the rows of the input file, and new RowIDs are assigned.

Options

Fetch prices
If selected, the output table will contain the prices for the amounts specified in the Amounts (mg) field below. Please note that fetching pricing information significantly increases execution time.
Fetch availability
If selected, the output table will contain the confirmed availability of the compounds. Please note that fetching availability information significantly increases execution time.
Input column
Column containing the molecule identifiers to be used for the searches. The following identifiers are allowed:%%00010%%00010Exact search: Mcule ID, SMILES, InChI, InChIKey%%00010Similarity search: Mcule ID, SMILES%%00010Substructure search: Mcule ID, SMILES%%00010%%00010Columes containing mixed identifier types (e.g. both SMILES and Mcule ID) are not allowed.%%00010
Similarity threshold
Minimum similarity between two molecules in the similarity search. Values between 0.7 and 1.0 are valid, and the default is 0.9. This value does not affect other search types.%%00010%%00010
Search results limit
Number of results returned from a similarity or substructure search. It accepts values between 1 and 1000, the default is 5. In special cases users might be able to use values above 1000 if explicitely set by Mcule staff. In case an invalid value is specified, the search will produce an error. This parameter does not affect the exact search.
Search type
The type of search that will be executed. Similarity and substructure searches take longer than the exact search.
Enter your Mcule API token here for access
API token for authentication. Please reach out to Mcule staff to obtain a token at support@mcule.com.
Amounts (mg)
The amount(s) (mg) for which the pricing informations should be fetched. The amounts should be seperated with a comma, without any whitespaces. Example: 1,25,50%%00010If empty, the prices will be returned for 1, 5, and 10mg.

Input Ports

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A data table containing a column with the query molecules.

Output Ports

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A data table containing the search results appended to the input table.

Nodes

Extensions

Links

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To use this component in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2021-08-03
Last update: 2024-04-27
Created with KNIME version: v4.5.2

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