It is finally time to rollout more attractive structure depictions. We have needed some more attractive structure depictions for a while but they have become an absolute must have as we rollout the following new capabilities:

1) The ability to make YOUR chemical blog structure searchable (watch this space…). We suggested one path previously…this is BETTER…

2) Structure balloons for using with our document markup tools, both browser-based and Microsoft Word based

We all judge quality of visual aesthetics quickly. We know a good structure when we see one. This is an announcement that we will be rolling out new structures across the site in the next few days. You will see better looking structures showing up across the site – during deposition, during service-based predictions, during searches and, well, everywhere. While not perfect as yet a little more tweaking and the entire database will be supported by the new structure depiction algorithms. As it is you should see some examples now on the database…one shown below. We welcome your feedback!

Stumble it!

6 Responses to “Time for Attractive Structure Depictions on ChemSpider”

  1. Rajarshi says:

    Out of curiosity, are these depictions from ChemWriter?

  2. Antony Williams says:

    Rajarshi, all of the structure depiction work was done in-house. It’s not quite perfect as yet and if you browse you’ll find a few issues but they should be knocked out by end of week. What do you think…like what you see?

  3. Rajarshi says:

    Yes, they certainly look nice. What algo are you using generate the 2D coordinates?

  4. Antony Williams says:

    Generally we don’t have to generate the 2D coordinates because they are already supplied by our depositors. However, in those cases where we do not have the coordinates we are fortunate enough to have access to the OpenEye OEChem toolkit (thanks to the kindness of OpenEye in their support of ChemSpider) and we use OEChem for structure layout. Their structure CLEANing and layout tools are excellent.

  5. Egon Willighagen says:

    I’d like to see the NH in this example as HN, with the hydrogen away from the two bonds the nitrogen is involved in (left-aligned instead of right-aligned).

  6. Antony Williams says:

    Egon thanks for the feedback. We have some bigger issues to resolve right now about stereogenic protons and size of the images then we can consider tweaking issues like this. Keep the feedback coming..we welcome all input!

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