I have blogged previously about ChEBI entities of the month and our work to include the information to ChemSpider. In order to do so we had to introduce rich text support. This work is done and reported here. As of today nearly all ChEBI Entity of the Month information is now posted to ChemSpider. During the processs we have provided feedback to the team about some suggested changes to some structure depictions and have also noted some differences in stereochemistry between our reference structures and those on ChEBI. This type of interaction has us all be very vigilant about accuracy and it was great (and fast) to work with the group at ChEBI to cross-validate the limited dataset. Everyone gains.

The Rich text editor worked perfectly and without failure and is ready to roll out to the general public we think but we would still like some beta-testers to help test it please.

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3 Responses to “ChEBI Entities of the Month Posted to ChemSpider”

  1. ChEBI, Oh ChEBI, Oh Baby! « O’Really? at Duncan.Hull.name says:

    [...] short, ChEBI is Changing, for the better and is now indexed by ChemSpider (see comments below). Any comments or sugestions should be sent to the ChEBI team via the [...]

  2. Duncan Hull says:

    Hi Antony, a few chemspider questions for you… How much of ChEBI does Chemspider currently index? Also, you mentioned that you are “watching the development of the ontology and considering whether it would be a good fit onto ChemSpider”, what do you see it as being useful for primarily? Are there any relationships you are particularly interested in? E.g. in Chemspider you have one relation “similar“…

  3. Antony Williams says:

    The ChEBI dataset that we have on ChemSpider at present came via the PubChem deposition. We have not deposited ChEBI directly as yet and therefore I believe we are many months behind. I know that ChEBI is being updated quite regularly. I’d like to get us out from under our backlog of a million new compounds to deposit before starting on the ChEBI dataset but will certainly look at depositing the latest and greatest ChEBI dataset in the future.
    One of the discussions that seems to keep cropping up is that of parent/child relationships in metabolism but I am also considering relationships between molecules for the purpose of retrosynthetic analysis.

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