cxcalc logs output error/bug

Hi,

I'm running some solubility calculations and I've found a minor bug in the output. When I change the output unit from the default logS.  

cxcalc -i "ID" data.sdf logs -S -U mg/ml -H 7.6

The output still says

ID        logS[pH=7.6]
1234    8.08E-3

I've checked and the values in the column do change so the calculation is doing the right thing, but it keeps being called logS. This is confusing, especially if I have collegues reading through the output files I generate. Can you fix this in the next update?

Best regards,

Jesper

Also when I output the data to an SDF file both the value and the category get written to the same field. This is perhaps a minor thing, but it makes it hard to use the datafields for plotting later.

Best,

Jesper

 

Dear Jesper,

Thanks for your useful remarks.
We will fix this issue in the next major release.

Best regards,
Laszlo

Hi Lazlo,

For some reason I am getting errors when I execute the cxcalc logs calculation and at times it seems to be due to the order of the input arguments "-i -H x.x -c"

It seems like I cannot specify all three arguments at once - can that be true?

Best regards,

Jesper

Dear Jesper,

Sorry for the very late answer.
The value of the -i and -c options are missing. If you want to calculate all three options at once you could use the following command:

cxcalc logs -i true -H 7.4 -c true molecule.mol

See more usage examples in the documentation:
https://docs.chemaxon.com/display/CALCPLUGS/Solubility+Predictor#SolubilityPredictor-Predictingsolubilitywithcxcalc

Best regards,
Laszlo