26 Aug 2021 12:20:00 UTC
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- License: bsd
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- Latest versionMERKYS Andrius Merkys
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.
ModulesOpenSMILES format reader and writer
Module Install Instructions
To install Chemistry::OpenSMILES, copy and paste the appropriate command in to your terminal.
perl -MCPAN -e shell install Chemistry::OpenSMILES
For more information on module installation, please visit the detailed CPAN module installation guide.