Si–C bonds to t-Butyl groups at some levels of theory breaking, this change makes the detection of "bonds" a bit more permissive.
corin
0.2.24
(should have done this a while ago)
0.2.23
0.2.22
0.2.21
Having issues with malformed SMILES strings crashing Rowan servers, so adding some multi-step checks to speed things up
0.2.20
Before this release, you could generate cctk.Molecule objects from SMILES strings via RDKit, but the charge information was just discarded. This is stupid because SMILES contains charge information and cctk.Molecule objects also contain charge information. This has now been fixed.