Evaluator command line use - ChemAxon Forum Archive

User 677b9c22ff

08-08-2008 02:55:55

Hi,

I am having trouble to use the Evaluator with the

example from

http://www.chemaxon.com/marvin/examples/evaluator/index.html#friedel-exclude

I get:

Code:

C:\>evaluate -e "charge('aromaticsystem')" "c1ccc2cc3ccccc3cc2c1"

-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63

but according to the URL it should be all 0.

above URL:

Code:

Antracen - the reactivity rule is satisfied:

evaluate -e "charge('aromaticsystem')" "c1ccc2cc3ccccc3cc2c1"

0;0;0;0;0;0;0;0;0;0;0;0;0;0

If I use MView and the Hueckel calc with type total charge analysis I get all 0.

Even if I put anthracene into a file I get the -0.63

Where is the twist?

WinXP, JAVA1.5, Marvin 4.1.11, this is confirmed on two machines.

Thank you

Tobias

ChemAxon e08c317633

08-08-2008 11:27:39

TobiasKind wrote:

If I use MView and the Hueckel calc with type total charge analysis I get all 0.

Even if I put anthracene into a file I get the -0.63

Where is the twist?

The

Code:

evaluate -e charge('aromaticsystem')" "c1ccc2cc3ccccc3cc2c1"

calculation is a calulation of the ChargePlugin, not a calculation of the HuckeAnalysysPlugin. It is equivalent with the following cxcalc calculation:

Code:

$ cxcalc charge -t aromaticsystem "c1ccc2cc3ccccc3cc2c1"

id Aromatic system charge

1 -0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63;-0.63

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

This calculation is not accessible from Marvin GUI.

The mentioned Evaluator example is outdated. The calculation results have changed since the example was written, and the reaction rules were updated as well, but the example was not. We will update the example soon.

Zsolt