MolProp TK 2.2.1

New features

Major bug fixes

  • OEGetXLogP will no longer return garbage data in the per atom data array whenever molecules with deleted atoms are passed to the function.
  • OEFilter carboxylic acid pattern will now match formic acid, formic esters, and formic thioesters with implicit hydrogens. Previously, explicit hydrogens were required on the molecule.

Minor bug fixes

  • Removed unbounded stack allocations.