Hello,
I'm using JmolData.jar to load a SMILES string and output the molecule in xyz
format:
java -jar "%JMOL_HOME%\JmolData.jar" -ion -s headless.spt $CC
where headless.spt consists of:
molunit = _arguments[1]
load @molunit
ml = molunit.length
xyzwrite = molunit[2][ml] + ".xyz"
write @xyzwrite
In this case, the file ".xyz" is written (containing XYZ format for the ethane
molecule), while:
script headless.spt("$CC")
in the application console writes the same file as "CC.xyz", as expected. Why
is this and what can I do about it?
Thanks,
George
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