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.
Modules
OpenSMILES format reader and writer
Provides
in lib/Chemistry/OpenSMILES/Writer.pm