Chemspace Search Node extension for KNIME Workbench version 1.7.4 by Chemspace
This node performs chemical or ID search in Chemspace database through Chemspace API (over 1.3B compounds). Either SMILES or ID; Chemspace ID, vendor ID, REAL Space/Database ID could be used as query.
Available search options for structure search:
– ID search:: returns, if available, structures from Chemspace database that correspond to the identifiers;
– Exact search: returns exact match per query (if available);
– Substructure search: returns up to 2000 hits per query molecule fragment;
– Similarity Search: returns up to 2000 top hits by Tanimoto similarity (ECFP4, 1024)
Also, search in separate sections of Chemspace database is available:
– CSSB – in-stock Building Blocks
– CSSS – in-stock Screening Compounds
– CSMB – make-on-demand Building Blocks
– CSMS – make-on-demand Screening Compounds
– CSCS – custom synthesis
Please find more information about our database sections here: https://chem-space.com/search
Chemspace API Key is needed to use this node. To obtain the Key, please contact us at email@example.com.
Please note that with your Key you can perform a limited number of requests per minute (40).
To use this node in KNIME, install ChemSpace KNIME Nodes from the following update site:
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Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.