User 870ab5b546
26-04-2009 00:06:43
What value does the Chemical Terms Evaluator return for dynamicpKb(reactant(0), "1") if reactant(0) doesn't have any basic atoms?
User 870ab5b546
26-04-2009 00:06:43
What value does the Chemical Terms Evaluator return for dynamicpKb(reactant(0), "1") if reactant(0) doesn't have any basic atoms?
ChemAxon e08c317633
27-04-2009 10:03:57
The chemaxon.jep.Evaluator class returns Double.NaN in this case.
The command line Chemical Terms Evaluator does not handle rection context, but in case of molecule context it returns an empty string.
Example:
$ evaluate -e 'bpKa("1")' "CCCCC"
$ evaluate -e 'bpKa("1")' "CCCCN"
10.21
Zsolt