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JChem for Excel and SMARTS Substructure Search
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James

Joined: 08 Feb 2013
Posts: 9

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Link to postPosted: Tue Apr 19, 2016 8:51 pmPost subject: JChem for Excel and SMARTS Substructure Search Reply with quote

I'm using SMARTS to do substructure searches in Excel 

=JCSubstructureMatchCount(H$2,$B71)

Where H2=  =JCSYSStructure("10F932982D9F70FF69E6C13A5DC6847B")

And B71= [n]

Returns 1

Where the structure in H2 is:

Ethanolamine H2N-CH2-CH2-OH

 

The SMARTS nomenclature [n] should indicate an aromatic nitrogen, which is clearly not present in this structure. 

Anna
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Joined: 27 Feb 2012
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Link to postPosted: Thu Apr 21, 2016 8:48 amPost subject: Reply with quote

Hi James and other users,

You can find the answer to this topic  and other related infos on this forum topic:

https://www.chemaxon.com/forum/ftopic14992.html

Anna

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