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Inorganic salt error in the newest version
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Guoliang

Joined: 08 Oct 2013
Posts: 2

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Link to postPosted: Thu Nov 07, 2013 10:54 amPost subject: Inorganic salt error in the newest version Reply with quote

In the new version, there is no way to present inorganic salt such as SnCl2. Since Sn has multiple valence, the presentation of SnCl2 in ionic form is tricky. If simply put 2+ on an Sn atom, the IJC will automatic change Sn to SnH22+,  not the Sn2+ as expected. However, in the older version of IJC, the hydrogen can be removed by manually assign the valence number on Sn atom. The Sn2+ can be presented correctly by assign valence number 2 on the Sn and it looks like this Sn2+ (v2). The mol file of this form is OK to most of cheminformatics softwares.

However, in the current version, this trick is not working. Even if I manully assign the valence number 2 to the Sn atom, the Sn2+ is still presented as SnH22+ and, consequently, all the calculations of SnCl2 is wrong.

Could you please fix this problem? 

David
ChemAxon personnel
Joined: 27 Oct 2012
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Link to postPosted: Tue Nov 26, 2013 4:22 pmPost subject: Reply with quote

Hello,

I have looked into the problem and what you describe indeed seems as a bug. I will forward this to the Marvin Support who are responsible for Marvin Sketch features.


All the best


David

Mate
ChemAxon personnel
Joined: 17 Mar 2012
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Link to postPosted: Wed Nov 27, 2013 9:47 amPost subject: Reply with quote

Hello,

We will fix this issue by 6.2.1, until the fix you can assign zero valence on the Sn atom to fix this problem.

Regards
Mate 

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