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,
I could not reproduce the issue with our latest cxcalc version (5.9.1).
Which cxcalc version did you use to calculate ASA?
that is good to know. I just noticed I was still using version 5.2.2. Time to upgrade...