heavy atom count

Hi,

Is it possible to calculate heavy atom count on the fly? How do I do that? We are using JChem Cartridge v. 5.3

Thanks.

Regards,
Samantha

See this forum topic: https://www.chemaxon.com/forum/ftopic6456.html

Let us know if you need information about how to use Chemical Terms in JChem Cartridge.

Yes please. I need more help. Preferably examples on calculating heavy atom count using SQL statement.

Thanks!

You can use chemical expressions in JChem Cartridge with the jc_evaluate  and the jc_evaluate_x operators.

About valid chemical expressions, you can read more in the chemical terms documentation.

In your case, the heavy atom count chemical term is 'atomCount() - atomCount("1")'.

You can access it via JChem Cartridge like this:

select jc_evaluate(<column_name>,'atomCount() - atomCount("1")') from <table_name> where ...;

or

select jc_evaluate(<your_molecule>,'atomCount() - atomCount("1")') from dual;

 

Regards,

Tamas

Cool! I got it now. Thanks!

What's the difference between jc_evaluate and jc_evaluate_x ?

Hi,

jc_evaluate returns with a number, jc_evaluate_x return with a varchar2 value. So you must use jc_evaluate if your chemical term returns a number, and jc_evaluate_x if it returns a string (in most of the cases a molecule in string representation.

Regards,

Tamas