JChem for Excel and SMARTS Substructure Search

User 12562e1acd

19-04-2016 19:51:49

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. 

ChemAxon a3dda216df

21-04-2016 07:48:42

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