MolProp TK 2.4.1¶
A new built-in filter for MMFF atom types has been added that can identify and eliminate molecules that have one or more unknown MMFF atom type assignments. The
MMFFTYPECHECKdirective in rule files controls the behavior. The
OEFilter.GetMMFFTypeCheckmethods control the behavior when using an OEFilter object.
Minor bug fixes¶
The pattern for
beta_carbonyl_quat_nitrogenhad previously incorrectly matched tertiary amines as well as quaternary amines. This has been fixed.