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Molecule generated using SMILES
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Charlie

Joined: 14 Mar 2003
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Link to postPosted: Thu May 28, 2009 11:06 pmPost subject: Molecule generated using SMILES Reply with quote

Hi,

Attached is a generated molecule using the same smiles string C1CCC(CC1)[C@H]1C[C@H](CCO1)N1C=CC=C1 but two different programs.  One is Marvin 5.2.2, and the other is Chemdraw.

Chemists think the one in Chemdraw are much more intutitive because s/he will never draw marvin-like molecule if s/he manually draws the structure.

Is this "clean 2D" related?  Can this be addressed?

Thanks,

 




 Filename: marvin display.doc    Filesize: 69 KB    Downloaded: 257 Time(s)
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Volfi
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Joined: 07 Jun 2004
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Link to postPosted: Fri May 29, 2009 6:55 pmPost subject: Reply with quote

Hi,

 

Thank you for the report.

I'm absolutely agree with you. The wedges should be at the side.

We will correct it soon.

 

I'll write here when the fix is ready.

Andras

Charlie

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Link to postPosted: Fri May 29, 2009 7:04 pmPost subject: Reply with quote

Thanks! 

Can the fix be released as a patch instead of a major release so we can get it sooner?

Volfi
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Link to postPosted: Fri May 29, 2009 7:13 pmPost subject: Reply with quote

Yes, the fix will appear most probably in 5.2.3

coming out hopefully in the next month.

 

Andras

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