chemterms expression for largest fragment

User c586072c01

19-09-2015 08:05:44

Hi, I'm wanting to generate a chemical terms column in  a jchem table that contains the heavy atom count of the largest fragment in a molecule, but can't figure out how to do this. Something like this:

max(atomCount(fragments()) - atomCount(fragments(), '1') )

but that doesn't work.

Alternatively I thought of using a structure checker function to  generate the largest fragment and then calculate, something like this

atomCount(fix(' ... ')) - atomCount(fix(' ... '), '1') 

but I can't find a built in structure checker function for this.

Any suggestions?

BTW, as heavy atom count is such a common term it would be useful to have that as a CT function, rather than have to do the maths with atomCount()

ChemAxon d51151248d

21-09-2015 12:18:32


Currently we can't do this with Chemical Terms. However, you can easily solve this problem with the API and Marvin Services.

Best regards,