Stereo issue? [message #65] |
Mon, 01 June 2015 01:49 ![Go to next message Go to previous message](/forum/theme/myThemeWithHFCSS/images/down.png) |
bruno.b
Messages: 13 Registered: October 2014 Location: Germaniy
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Junior Member |
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Hi Thomas,
I wrote a small Java program that uses the open source Datawarrior library. This program converts the smiles of the drug benazepril into a MOL file. I used the smiles from Pubchem. The generated MOL has only one stereo center instead of two. I have attached the MOL output and the java code to this post.
I am not sure that the Java program I wrote is correct.
Thank you for providing the library,
Bruno
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