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Chemical Search

Chemical Search Node for KNIME Workbench version 2.0.26 by SIA MolPort

MolPort Chemical Search Node.

Options

Input parameters for port 'In - SMILES'

Query SMILES
SMILES to be searched.

Output parameters for port 'Out - Found Compounds'

Query SMILES
SMILES searched.
Search Type
Chemical search type.
Search Result
Search result.
Search Result Message
Search result message.
Canonical SMILES
Canonical SMILES for found compound in MolPort data repository.
MolPort ID
MolPort ID for found compound in MolPort data repository.
Verified amount (mg)
Verified stock amount in milligrams for found compound in MolPort data repository.
Unverified amount (mg)
Unverified stock amount in milligrams for found compound in MolPort data repository.
Link
Compound MolPort WEB link.
Similarity Index
Similarity index in range from 0 to 1.

Output parameters for port 'Out - Not Found Compounds'

Query SMILES
SMILES to be searched
Search Type
Chemical search type
Search Result
Search result.
Search Result Message
Search result message.

Input Ports

Icon
Data table with SMILES.

Output Ports

Icon
Data table with found compounds.
Icon
Data table with not found compounds.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install MolPort KNIME Nodes from the following update site:

KNIME 4.3

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Developers

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