Enalos+ PubChem KNIME Nodes
Enalos+ PubChem contains 8 nodes that give direct access to PubChem database through KNIME in order to extract useful information:
- Assay
Assay node gives the user access to PubChem database via substance or compound IDs (SID and CID), in order to find the Assays where a particular compound is tested. Using this node the user can download in KNIME information about the Assay and the Assay outcome.
- Assay Class
Assay Class node searches in PubChem database according to one or more given AIDs (BioAssay identification numbers) and displays only the active or inactive compounds.
- Main PubChem
Main PubChem node enables the user to search the PubChem database and obtain the following information for thousands of compounds with one request: PubChem CID (Compound ID), IUPAC Name, InChI, InChI-Key Molecular Formula, Molecular Weight, Canonical SMILES and the direct PubChem URL.
- Patent
Patent node gives the user straight access to the PubChem database in order to obtain information about the patent coverage information for thousands of compounds with one request.
- Patent to Sid
Patent to Sid node helps the user to search the PubChem database and obtain the SIDs (Substance IDs) of the compounds covered by the patents in request.
- Sid
Sid node exports the CIDs (Compound IDs) of a given list of SIDs (Substance IDs), searching the PubChem database. The user can search the PubChem database and obtain information about the CIDs for thousands of compounds with one request.
- Similarity
Via Similarity node, the user can search the whole PubChem database for similar compounds (Tanimoto Similarity) and obtain the following information for thousands of compounds with one request: PubChem CID (Compound ID), Molecular Formula, Molecular Weight and Number of Rotatable Bonds.
- Vendor
Vendor node enables the user to search the PubChem database and obtain information about the commercial availability for thousands of compounds with one request.
