In the past few days there have been a number of changes around the support of Nomenclature on the ChemSpider website. With my recent departure from ACD/Labs the relationship, though very amicable, has changed in terms of ACD/Labs tools available for us to utilize. In particular you will now notice the absence of the two fields and associated data previously displayed for every record: ACD/Name and ACD/Index Name. These fields were previously populated with systematic nomenclature generated using the ACD/Name batch product. The identifiers list for each structure still contains systematic names in general but these found their way into the database in various ways including deposition from other data sources.

Despite the loss of ACD/Labs systematic identifiers as specific fields in the database we have taken advantage of their Affiliate Program to facilitate real-time systematic naming. Simply visit this page to test the online naming system. This online naming system delivers ACD/Labs version 8 IUPAC Naming algorithms under the following restrictions: restricted to structures with no more than 50 atoms; structures cannot contain more than 3 rings in any polycyclic part; only the following elements are allowed: C, H, N, P, O, S, F, Cl, Br, I, Li, Na, K.

Enjoy…and thank ACD/Labs for their willingness to make such tools available for anyone to integrate!

Stumble it!

2 Responses to “Changes in Nomenclature on ChemSpider”

  1. ChemSpider News » Blog Archive » Implementation of OpenBabel on ChemSpider says:

    [...] the ACD/Labs Name to Structure batch software in a service transaction mode. As previously discussed we are no longer using this application and have replaced the SMILES and InChI conversion with [...]

  2. ChemSpider News » Blog Archive » Tester of the Month - August 2007. Thanks to ACD/Labs says:

    [...] we announced earlier this week we removed ACD/Labs’ Name to Structure batch as the background processing engine for SMILES and InChI generation and replaced it with the [...]

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