graphs in batch mode

25-03-2005 16:36:07

Can I see all the graphs (logD for example) for all the molecules or will it just give me one value in batch mode?

ChemAxon 43e6884a7a

25-03-2005 16:49:21

You can generate multiple values. For example:

$ cxcalc logd input.smi > 1.txt

You can open the resulting file in Excel (see the attached image) or Open Office or other spreadsheet editor, where you can generate images.

The documentation of Calculator is available at

For plugin-specific help, you need to enter "cxcalc <plugin> -h" in the present version. (We are adding plugin-specific help to the documentation.) For example:

$ cxcalc logd -h

Calculator plugin: logd.

logD calculation.


  cxcalc [general options] [input files/strings] logd [logd options] [input files/strings]

logd options:

  -h, --help       this help message

  -p, --precision  <floating point precision as number of

                   fractional digits: 0-8 or inf> (default: 2)

  -a, --anion      <Cl- concentration> (default: 0.1, range: [0.0, 0.25])

  -k, --kation     <Na+ K+ concentration> (default: 0.1, range: [0.0, 0.25])

  -l, --lower      <pH lower limit> (default: 0)

  -u, --upper      <pH upper limit> (default: 14)

  -s, --step       <pH step size> (default: 1)

  -1, --ref1       <pH reference 1> (default: none)

  -2, --ref2       <pH reference 2> (default: none)

  -3, --ref3       <pH reference 3> (default: none)

  -4, --ref4       <pH reference 4> (default: none)

Multiple values for the same parameter

should be separated by commas (',' without space).


  cxcalc -i ID logd -l 2 -u 3 -s 0.5 test.sdf