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Stereoisomers: Filter invalid 3D structures error
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Tim

Joined: 19 Feb 2010
Posts: 59

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Link to postPosted: Thu Jan 03, 2013 2:15 amPost subject: Stereoisomers: Filter invalid 3D structures error Reply with quote

I am using MarvinSketch 5.11.4.  When the Stereoisomers Plug-in is used to generate tetrahedral stereoisomers of the attached structure,  four isomers are generated { (R,R), (S,S), (R,S) and (S,R) }.  Only the first two structures are reasonable, so  I expected that the "Filter invalid 3D structures" option would remove the (R,S) and (S,R) isomers.  But what actually happens is that  three of the four isomers are filtered out, leaving just the (S,S) isomer.  Why is the other enantiomer removed ?  The correct output should be both the (R,R) and the (S,S) stereoisomers.

Zsolt
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Joined: 11 Jan 2006
Posts: 1163

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Link to postPosted: Fri Jan 04, 2013 10:38 amPost subject: Reply with quote

There's a bug in the 3D filter, we will fix it.

Miklos
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Joined: 16 Jan 2008
Posts: 447

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Link to postPosted: Mon Jun 24, 2013 3:23 pmPost subject: Reply with quote

This bug is going to be fixed in the upcoming 6.1 version of Marvin and JChem.

Best Regards,

Miklos

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