In continuing to expand the ChemSpider index we have chosen to trawl through the web and download databases of chemical names and associated information (allowed by consent). We have converted these to chemical structures using the Name to Structure conversion software provided to us as part of our collaboration with ACD/Labs. In order to produce the chemical structures for posting in ChemSpider and, where appropriate, linking back to the appropriate structural record on a website, we used a combination of software products. The process will be reported in a technical note to be posted elsewhere and I will point to that when posted. The database will also be made available via PubChem when we submit it.

In a related vein I have reported previously on the issue of quality of nomenclature in patents. It is shockingly distressing how bad the nomenclature is in many of our peer-reviewed publications. Gernot Eller has commented on how software can help improve the quality of nomenclature in publications (check it out…its on Molecules…an Open Access Journal!) I have to agree…I’ve been involved with the development of nomenclature software for 10 years. Nomenclature is NOT easy..but there are an abundance of resources available to assist if you know where to look…IUPAC Rules online, inside freeware drawing packages, an online naming service and even the ability to integrate FREE NAMING into your own webpages (These are all-provided by members of the dark side…one of those commercial chemistry software providers that many frown on…sure, it is NOT open source but it’s damn good for free!)

With people using these types of free tools, even though restricted in capability, the quality of nomenclature in publications and databases will improve dramatically. It will make the conversion of chemical names in publications to chemical structures much more successful.

We are presently in the process of applying Name to Structure technologies to the conversion of names in Open Access publications and will demonstrate the results of this technology in the near future. Watch this space!!!!

Stumble it!

2 Responses to “Generating Databases from Name to Structure Conversion Software”

  1. Tony says:

    Looking forward to the name to structure to the conversion names. The information in this post is very useful for my soap making since we deal with chemicals on a daily basis.

  2. Katie Myers says:

    “With people using these types of free tools, even though restricted in capability, the quality of nomenclature in publications and databases will improve dramatically. ”

    You have mentioned about what these tools can do but what about their restrictions??

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