Chemical Speeddrawing

There used to be an advert on the London Tube advertising “Speedwriting” (something like “f u cn rd ths u cn gt a gd jb”. What about speed-drawing of chemical structures? Here’s Liquid Carbon:

Finally, I’d like to offer a small pissing contest. It takes me:
• 30 sec to draw THC
• 38 sec to draw Penicillin G
• 82 sec to draw discodermolide
What about you? The compounds should be drawn with all stereochemical information and in the same general style (bond angles, side chains positioning) as in the picture below.

PMR: some of the blogosphere responded and the times were similar.
What about non-graphical input such as SMILES or even WLN (which Depth-First resurrected: Everything Old is New Again: Wiswesser Line Notation (WLN) ? Of course WLN doesn’t do stereo, but I bet the practitioners could beat the times above by some considerable margin. And it wouldn’t be too difficult to include the stereo – in the last 40 years we have lowercase letters on our keyboards!
And it took me 27 seconds to type the SMILES for penicillin (admittedly without stereo and orientation). But, as readers of this blog know, I can’t type either.

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3 Responses to Chemical Speeddrawing

  1. Rich Apodaca says:

    Peter, it’s interesting to think of the differences between how WLN was used back in the day and how SMILES is used now. WLN was how you entered structures in the 60’s. Period. And it _was_ pretty fast. Today, you enter them with a graphical editor; SMILES (and increasingly InChI) is used today as a cheap method to shuttle chemical structure information back and forth and create indexes, but almost never used for data entry.
    Combining the best aspects of a structure editor with a language _like_ wln might give the best of both worlds.

  2. Pingback: ChemSpider Blog » Blog Archive » Dictionary Lookups and Optical Structure Recognition Versus Structure Drawing. Which is Less Error Prone?

  3. Peter, I think the structure of discodermolide is wrong…this is where a look-up in a reference dictionary is necessary…and I think we both support that effort. But it MUST be curated. it IS correct on Wikipedia but drawn incorrectly by liquidcarbon and everyone afterwards…
    It is why I favor the scan and convert software for this…there is the version from Marc Nicklaus’ lab but I must admit that my present bias is to use CLiDE ( because it can be batched and because the results appear to be so far ahead of the Open Source code at present. We do not have time to work on the Open Source support at present as ChemSpider is very distracting and we are focused on potentially using the batch processing for extracting novel structures from Open Access articles.
    I put a detailed blog posting about this at:

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