smi2sdf3d try rdkit's ETKDG

try rdkit's ETKDG

Open UnixJunkie opened this issue 5 years ago • 1 comments

would allow to throw away the FF optimization pass, if I understand well

Oct 17 '18 07:10 UnixJunkie

but throwing it away will be left as a special option, off by default

Sep 15 '20 05:09 UnixJunkie