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Functional Group Count
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James

Joined: 08 Feb 2013
Posts: 9

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Link to postPosted: Thu Jan 21, 2016 10:54 pmPost subject: Functional Group Count Reply with quote

Is there a function in JChem for Excel that would allow me to count the number of a specific functional group in a set of structures.  For example, I have a spreadsheet of several hundred structures and for each one I would like to know how many R-NH2, R2-NH, R3-N, RCN, R-COOH, ROPO3 groups there are in each structure. 

Anna
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Joined: 27 Feb 2012
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Link to postPosted: Fri Jan 22, 2016 1:36 pmPost subject: Reply with quote

Hi,

Please, check the attached example file. You can use the function

JCSubstructureMatch

to find out if the functional group is available in the molecule, and you can use the function

JCSubstructureMatchCount

to find out the number of functional groups.

 

Regards,

Anna




 Filename: SubstructureMatchCounts_JChemforExcel.xlsx    Filesize: 32.88 KB    Downloaded: 146 Time(s)
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