This node performs chemical or ID search in Chemspace database through Chemspace API (over 4.5B 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 info@chem-space.com.
Please note that with your Key you can perform a limited number of requests per minute (40).
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To use this node in KNIME, install the extension ChemSpace KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:
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, 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.