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?
25-03-2005 16:36:07
ChemAxon 43e6884a7a
25-03-2005 16:49:21
Code: |
$ cxcalc logd input.smi > 1.txt |
Code: |
$ cxcalc logd -h Calculator plugin: logd. logD calculation. Usage: 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). Example: cxcalc -i ID logd -l 2 -u 3 -s 0.5 test.sdf |