This node uses the network service CIR (Chemical Identifier Resolver) by the CADD Group at the NCI/NIH as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier.
The input structure identifier type can be one of the following:
The output structure identifier type can be one of the following:
Sometimes an input structure identifier can return multiple results (e.g. output as structure names or CAS). The query function will return every result.
This node has been developed in collaboration with Kode Chemoinformatics. Kode Chemoinformatics provides services and products in the field of chemoinformatics, for industries (chemical and pharmaceutical) and research (institutions, universities, regulatory authorities). Kode chemoinformatics is the official reseller of Dragon software. Dragon is one of the most known and cited software for the calculation of molecular descriptors.
Since KNIME 2.9 Chemical Identifier Resolver for KNIME belongs to the Trusted Community Contributions, it can easily be installed by selecting File --> Install KNIME Extensions in KNIME. CIR node can be found in KNIME Community Contributions - Cheminformatics --> CIR KNIME integration.
The source code can be accessed using KNIME by selecting File --> Install KNIME Extensions. CIR node source code can be found in KNIME Community Contributions Sources --> Source for CIR KNIME integration or at https://anonymous:firstname.lastname@example.org/svn/nodes4knime/trunk/org.talete.
The CIR extension is released under LGPLv3.