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Stereo issue? [message #65]

Mon, 01 June 2015 01:49

bruno.b
Messages: 13
Registered: October 2014
Location: Germaniy

Junior Member

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

Attachment: smiles2mol.java
(Size: 0.78KB, Downloaded 948 times)
Attachment: benazepril_wrong.mol
(Size: 2.91KB, Downloaded 895 times)

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[Message index]

		Stereo issue? By: bruno.b on Mon, 01 June 2015 01:49
		Re: Stereo issue? By: thomas on Thu, 18 June 2015 20:50
		Re: Stereo issue? By: bruno.b on Thu, 05 November 2015 10:23
		Re: Stereo issue? By: thomas on Tue, 10 November 2015 15:54

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