Changes for version 0.5.0 - 2021-08-26

  • Handling raw parsing output in Chemistry::OpenSMILES::clean_chiral_centers().
  • Fixing a bug in position counting due to $1 pollution.
  • Detecting and reporting disconnected parts of moieties.
  • Introducing Chemistry::OpenSMILES::is_chiral() to detect both chiral atoms and moieties.
  • Fixing bug in Chemistry::OpenSMILES::clean_chiral_centers() which caused removal of all chiral centers, not just tetrahedral.
  • Introducing Chemistry::OpenSMILES::mirror() to invert chiral centers, currently only tetrahedral.
  • Fixing bug in printing of chiral centers, previously only tetrahedral centers were printed.


OpenSMILES format reader and writer


in lib/Chemistry/OpenSMILES/