MolProp TK 2.4.1

New features

  • 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 MMFFTYPECHECK directive in rule files controls the behavior. The OEFilter::SetMMFFTypeCheck and OEFilter::GetMMFFTypeCheck methods control the behavior when using an OEFilter object.

Major bug fixes

Minor bug fixes

  • The pattern for beta_carbonyl_quat_nitrogen had previously incorrectly matched tertiary amines as well as quaternary amines. This has been fixed.