Tag Archives: chemical structures

ChemSpider (Royal Society of Chemistry)

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ChemSpider

  • http://www.chemspider.com/

    “This astonishingly powerful, award-winning database from The Royal Society of Chemistry provides fast access to over 30 million chemical structures and properties, as well as nearly unlimited links and related information. For a quick introduction, go to the About page and watch the ten-minute introductory video. Then start searching! Simple searches expedite your exploration when you enter the trade name, synonym, or systematic name of the compound you wish to find. Conversely, you can input by Structure, with an innovative Edit Molecule function. Lastly, Advanced searches allow you to combine methods. In addition, the ChemSpider blog boasts frequent entries about the site and the field at large. [CNH]“

  • Source: The Scout Report — Volume 20, Number 33, from the Univ. of Wisconsin

RCA’s ChemSpider offers beta Synthetic Pages

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UK Royal Society of Chemistry announces beta release of ChemSpider SyntheticPagesbeta – 05 Feb 2010

The Royal Society of Chemistry (RSC), UK, has announced the release of ChemSpider SyntheticPagesbeta, a community resource of reaction synthesis procedures. The launch of a beta site is the result of a collaboration between ChemSpider, a free online structure centric community for chemists, and the original SyntheticPages. SyntheticPages is a freely available interactive database of synthetic chemistry for the dissemination of practical and reliable organic, organometallic and inorganic chemical synthesis, reactions and procedures deposited by synthetic chemists.

Under the partnership, ChemSpider will host content from SyntheticPages. A search of ChemSpider SyntheticPagesbeta allows identification and detailing of the experimental procedures for the synthesis of specific chemical compounds. The database has been seeded with SyntheticPages.org data and will be expanded by inclusion of data from journal articles published by RSC.

Researchers will also be able to deposit their own synthetic procedures to the site. Using online semantic markup technologies and integrating to the ChemSpider database will allow interactive display of chemical structures, spectral data and a multitude of related data. Scientists can comment upon a growing resource of interactive synthetic processes, while leveraging the resources contained within the ChemSpider databases.

ChemSpider SyntheticPagesbeta is released in beta form for feedback from the community at www.chemspider.com/syntheticpages.

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Source:  Knowledgespeak Newsletter

International Chemical Identifier (InChI)

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InChIs, are machine-readable, alpha-numeric character strings first developed by International Union of Pure and Applied Chemistry (IUPAC),  Now the InChI Trust is carrying on the work to develop and expand the algorithms for open source accessibility of even more chemical structures.

From Today’s Knowledgespeak Newsletter:

"The InChI algorithm turns chemical structures into machine-readable strings of information. InChIs are unique to the compound they describe and can encode absolute stereochemistry. A simple analogy is that InChI is the bar-code for chemistry and chemical structures. The InChI format and algorithm are non-proprietary and the software is open source, with ongoing development done by the community."

"Since its launch in 2005, widespread take-up of InChI standards by public databases and journals has been observed. Today, there are more than 100 million InChIs in scientific literature and products. Numerous databases, journals and chemical structure drawing programs have incorporated the InChI algorithm. These include the NIST WebBook and mass spectral databases, the NIH/NCBI PubChem database, the NIH/NCI database, the EBI chemistry database, ChemSpider and Symyx Draw."