The Chemical Identifier Resolver

The Chemical Identifier Resolver

The Chemical Identifier Resolver at http://cactus.nci.nih.gov/chemical/structure

This new service on http://cactus.nci.nih.gov is a resolver for different chemical structure representations and identifiers, including those that do not carry any information about the structure itself. For instance, it can work as a Standard InChIKey Resolver, an NCI/CADD Identifier Resolver or a Chemical Name Resolver. The service also allows one to convert a given structure identifier into another representation or structure identifier.

Representations/identifiers supported are: Standard InChI/InChIKey, NCI/CADD Identifiers (FICuS, FICTS, uuuuu), SMILES, SDF, names, and a few other types of IDs.  See the web page for more information.

For those identifiers that require lookup, the underlying database currently contains about 67 million unique structure records, from which the respective Standard InChIKeys and NCI/CADD Identifiers have been calculated. For lookup by chemical names, 68 million names associated with 16 million unique structure records are currently available in the database. The database continues to grow.

Closely related are the new capabilities of resolving/converting chemical structure identifiers by simply using a URL adhering to the following scheme:

http://cactus.nci.nih.gov/chemical/structure/"structure identifier"/"representation"[/xml]

We just list a few examples here that should give you an idea of what’s possible with this service.  For more detailed explanations, see the above web page.

Example: Standard InChI for chemical name string “aspirin“:

http://cactus.nci.nih.gov/chemical/structure/aspirin/stdinchi
http://cactus.nci.nih.gov/chemical/structure/aspirin/stdinchi/xml

Example: Standard InChIKey of “ethanol” specified as SMILES string “CCO“:

http://cactus.nci.nih.gov/chemical/structure/CCO/stdinchikey

Example: Unique SMILES string of chemical name string “benzene“:

http://cactus.nci.nih.gov/chemical/structure/benzene/smiles

Example: SD File for chemical name string “morphine“:

http://cactus.nci.nih.gov/chemical/structure/morphine/sdf

Example: Chemical names for Standard InChIKey ”InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N” (Standard InChIKey of “ethanol“):

http://cactus.nci.nih.gov/chemical/structure/InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N/names

Example: Synonyms for chemical name string “aspirin“:

http://cactus.nci.nih.gov/chemical/structure/aspirin/names

This entry was posted on Thursday, June 25th, 2009 at 5:28 pm and is filed under Chemical Identifier Resolver. You can follow any responses to this entry through the RSS 2.0 feed. You can leave a response, or trackback from your own site.

  1. Wolf-D. Ihlenfeldt says:
    June 27, 2009 at 4:38 am

    I should be mentioned that Cactvs tookit versions 3.356 and later (see http://www.xemistry.com for academic versions) use this service as an integral fallback component to resolve chemical names. So if you script a

    set eh [ens create "vioxx"]

    this will automatically use the lookup service to get the connection table, since the string cannot be resolved by internal methods (such as SMILES/SMARTS decoders etc.).

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