properties rotatableBondCount

User 247a2c5018

16-07-2008 12:23:09

Is it possible to calculate : rotatableBondCount?

User 247a2c5018

16-07-2008 12:34:33

I see it's possible with IJC.

But in command line? cxcalc...

ChemAxon e08c317633

16-07-2008 12:52:23

Yes, this is also possible with cxcalc.

Example:

Code:

cxcalc rotatablebondcount test.mol

See also: http://www.chemaxon.com/marvin/help/applications/cxcalc-calculations.html#rotatablebondcount

Zsolt

ChemAxon e08c317633

16-07-2008 12:57:22

BTW: all Chemical Terms expressions, that can be used in IJC can also be evaluated with the Chemical Terms Evaluator command line application.

Evaluator command line example:

Code:

evaluate -e "rotatableBondCount()" test.mol

Zsolt