User 3d9c3fd7f7
13-04-2012 03:29:36
Hi,
I get an exception (see stack trace) when running "cxcalc asa bla.smi" on the attached smiles file. Do you know what may be the reason? Any quick way to filter out problematic molecules?
Thanks for your help,
Christian
ChemAxon afdac7b783
13-04-2012 09:25:08
Hi Christian,
I could not reproduce the issue with our latest cxcalc version (5.9.1).
Which cxcalc version did you use to calculate ASA?
Regards,
Viktoria
User 3d9c3fd7f7
13-04-2012 17:52:55
Hi Viktoria,
that is good to know. I just noticed I was still using version 5.2.2. Time to upgrade...
Thanks,
Christian