User e94ae98ec6
06-08-2010 17:54:25
I am trying to call the chemaxon calculator from java
The following code works perfectly:
String[] args = {inputName, "logp"};
chemaxon.marvin.Calculator.main(args);
However i can't find the correct arguments to make it save the output to a file. The following fails:
String[] args = {"-o "+ outputName, inputName, "logp"};
chemaxon.marvin.Calculator.main(args);
Although the following shell command works fine:
cxcalc -o results.sdf molecules.sdf logp
Any idea about how to pass the -o argument to the chemaxon.marvin.Calculator.main or at least how can i capture the output of the calculator?