ChemSpider was released with the ability to initiate searching of structures using two drawing tools – an Applet and ACD/ChemSketch. Other ways to submit structures include the copying and pasting of either SMILES strings or of InChI strings. We have just celebrated 2 months online and are averaging about 800 users per day at present. Examination of the usage has shown that, in order, users submit structures in the following rank order: SMILES strings, applet, ChemSketch and then InChI.

During the two month beta period we have received numerous suggestions about how to improve the system. A number of these have included new ways to query the database with a chemical structure input. Specifically, some of the statements have been: 1) Use a better structure drawing applet, 2) Provide integration to ChemDraw, 3) Provide integration to ISIS, 4) Allow copying and pasting of a molfile. All are feasible of course…it is all about priorities.

In terms of applets we already have permission to use Peter Ertl’s JME applet and are aware of other potential options including Marvin, the JChemPaint applet and the MCDL applet. We’re very happy with the present applet ourselves but welcome your comments if you believe that other applets should be made available as an option.

Your comments as welcome either as a response to this blog posting or directly at development AT chemspider DOT COM (longhanded to prevent spam).

Stumble it!

3 Responses to “Drawing Interfaces for ChemSpider – a Poll to Users”

  1. Ahmad says:

    Dear Sir,

    I used JME editor to convert Structures to SMILES format, but I can’t find anyway to do the oppesite task ( i.e. Converting from SMILES to Structure in 2-D ).

    Please if you can help me and tell me how can I do that, just inform me.

    Thanks for your helping.

    Regards,

    Ahmad Klaib

  2. Antony Williams says:

    Ahmad…go to the search screen and click on Advanced Mode. In Search by Structure select the Structure button and type in the SMILES string that you want to search in ChemSpider.

    If all you want to do is to convert a SMILES string then go to http://www.chemspider.com/Services.aspx and input the SMILES string and convert to structure. Please note that the Search for Structure mode from this page is presently inactive.

  3. Joerg Kurt Wegner says:

    I think Peter Ertl’s and ChemAxxon tools are the best and Marvin offers very nice visualizations and is very easy to use, too.

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