Aziz,
Using any scripting language, all you have to do is start Jmol.jar with the
command line option to use a script file (-s "xxxx.spt") and be silent (-i)
and send output to sysout (-o) and exit upon script completion (-n) thusly:
java -jar Jmol.jar -ions "t.spt"
where t.spt might be something like:
load $ethane
print script("calculate pointgroup")
or
x = load("filelist.txt").lines
for (f in x) {
load @f
print f + "\t" + script("calculate pointgroup")
}
Something like that.
Thus, I would suppose Python is unnecessary. You would just do all this
internally in Jmol using Jmol scripting.
Bob Hanson
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