Using the cxcalc command line tool
(version 6.3.0) I would like to print the errors into a log file, but
it is only printed to the console. What's wrong with my syntax?
cxcalc --log stisomcount.log -o
stisomcount.table tetrahedralstereoisomercount -T true valence-OK.sdf
the problem might be the proper setting of the cxcalc log level that can be done using the --log-level option.
To see if we really have a logging problem, can you send us molecules that turned out to cause errors for the stereo generator plugin?
I have tried to run
cxcalc --log stisomcount.log --log-level error -o stisomcount.table tetrahedralstereoisomercount -T true NSC160127.sdf
(input file is attached).
Unfortunately I still did not obtain a log file, the log was written to stdout.
We could reproduce the issue and it is more complex than we thought firstly.
Thanks for the report. We will notify you when the fix is ready.
We have changed the algorithm behind the stereoisomer calculation, and this fixes your reported issue at the same time.
The fix will be available this week (Marvin version 14.12.15).