How to calculate the number of bonds between heavy atoms?

Hello,

I would like a use a Chemical Term to calculate the total number of bonds in a molecule excluding those that are connected to hydrogen atoms, i.e. only bonds between heavy atoms. 'BondCount' is available in JChem for Excel, but this includes bonds to hydrogen.

Is this possible?

Thanks and regards,

Tim Ritchie.

Hi Tim,

If you have no protons in your molecules, just substract the number of hydrogens, and you will probably get what you want.

Gyuri

Hi Gyuri,

Thanks for your response. Could you provide me with an example expression to do this please?

Regards,

Tim.

There are more solutions for this problem, but this should work in most cases

bondCount() - hcount()

Hello Gyuri,

I am trying this in JChem for Excel.

For this structure, CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1, if I use

=JCChemicalTerms(A2,"bondCount()") I get the correct number of total bonds (34)

if I use =JCChemicalTerms(A2,"hcount()"), I get the answer 3, which is obviously not correct.

Am I doing something wrong?

Thanks and regards,

Tim.

My fault, sorry, hcount returns the number of Hydrogen connections of an atom indeed. Please use this instead:

bondCount() - atomcount(1)

where 1 is the type of the atom, so its Hydrogen. I hope this gives you what you are looking for.

Thanks Gyuri,

I had to use

=JCChemicalTerms(A2,"atomcount('1')")

i.e. single quotes around the 1 for it to work correctly.

Regards, Tim.

You are right, the quotes are needed.