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Posts Tagged ‘depiction’

The folks at the EBI have been doing some great work on the CDK. A major effort is underway to revamp JChemPaint and part of this involves improving the rendering of 2D depictions. While not complete I rebuilt a version of the CDK 1.2.x branch with the latest rendering code from the jchempaint-primary branch and updated the CDK web service. The results are much nicer, though there’s scope for improvements. See for example

http://rguha.ath.cx/~rguha/cicc/rest/depict/c1ccccc1
http://rguha.ath.cx/~rguha/cicc/rest/depict/C1CCCCC12CCCCC2
http://rguha.ath.cx/~rguha/cicc/rest/depict/CC(=O)OC1=CC=CC=C1C(=O)O
http://rguha.ath.cx/~rguha/cicc/rest/depict/c1ccccc1CC=CC%23N

Thanks to Gilleain and Egon for pointing me in the right direction. Anybody using this service should see the new depictions automatically

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Sometime back I was playing around with dynamic HTML and cam across a tutorial that described how to implement the dynamic suggestion feature that is commonly found on many websites (such as Google and Amazon). This set me wondering how I could use this mechanism to dynamically depict a SMILES string as I type it.

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