Closed davidyanglee closed 1 year ago
Can you share the molecule that produces the error?
We'll need to raise a warning instead of an error, at least in batch mode. Meanwhile one way to fix it is to remove the problematic molecule. Sorry about that...
Thank you
Probably fixed in #39. Feel free to open a new issue, or re-open this one if necessary.
In a batch mode for mk_prepare_ligand, how may one solve the following problem in batch mode?
RuntimeError: Can't handle 3 explicit H for each heavy atomin noH mol. Was expecting only imines [H]N=
Thank you. David