Wednesday, February 2, 2011

cdk Rendering Image from SMILES

The code below takes SMILES string as input and renders the structure diagram of the molecule. The program works with cdk-1.3.4.jar and cdk-jchempaint-8.jar



Screen shot of above program in action

2 comments:

  1. Cool! Now, we need to get those implicit hydrogens drawn here... and I was also wondering if you could try to use CDK 1.3.8 with CDK-JChemPaint 17?

    To all readers: this is a nice way to explore the rendering capabilities of the new platform! Try putting in some charged atoms in those SMILES :) Wondering if isotope info works too...

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  2. yea sure , you read my mind :)... please do get to know our community Open Source Drug Discovery(OSDD) an initiative of CSIR(council for Science and Industrial Research).

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