cxcalc - ringcountofatom

 

 

 

                 Hi! I start to use the cxcalc method of ChemAxon recently. I have tried the examples that you have in the website support (page: http://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html#ringcountofatom), but the one of the 'ringcountofatom' method does not work. I think that this method does not have options like you said in the documentation, but in the example you have posted options that do not work, and that is the reason of the error that I get when I run the example. Please give me some feedback about the veracity or not of my guest.

                   Thank you so much.

Hi,

Thank you for reporting this issue.

The referred example in documentation is incorrect; there is no option of "ringcountofatom" in cxcalc.
However, a bug is also present in this calculation, since cxcalc returns only the ring count of atom nr. 0 .
We will fix this bug in version 5.12 : "cxcalc ringcountofatom" will return the ring count of atoms, i.e., 

cxcalc ringcountofatom "c1ccc2ccccc2c1"
id      Ring count of atom
1       1;1;1;2;1;1;1;1;2;1

You can use Chemical terms to get the ring count of a specified atom.

evaluate -e ringcountofatom(0) "CCCCC1CCCC2=CC=CC=C12"
0 

evaluate -e ringcountofatom(8) "CCCCC1CCCC2=CC=CC=C12"
2

Best regards,

Viktoria