Releases: MehmetAzizYirik/MAYGEN
Releases · MehmetAzizYirik/MAYGEN
Version 1.8
- Fixed the multithread issue in the V1.7.
- Fixed the valences issue on SMILES and SDF outputs.
- Added -h option as requested in the enhancement.
- Added new SDFWriter class based on CDK.
- Replaced SDF and SMILES functions with CDK functions.
- Added fuzzy formula functions
- Added new tests
Version 1.7
- Added --sdfCoord option for SDF with atom coordinates
- Replaced SDF functions with CDK SDFWriter
- Reformated the code
Version 1.6
- Added SMILES functions
- Updated SMILES and SDF output formats
- Cleaned code
Version 1.5
- Added the multithreading option.
- Fixed the SDFwriter issue.
- Updated readme and source code for -tsv and -m.
Version 1.4
- Added the OnSm function for the case of formulae including only oxygens and sulfurs.
- Cleaned and optimized MAYGEN
- Updated SDF writer function
Version 1.3
Some optimizations on V1.2:
- Tuning and optimization on MAYGEN V1.2, especially with partitions and permutations.
- The issue with molecular formulae with less than 3 atoms is solved.
- For SDF, the CDK functions are replaced with a new write3SDF function.
Version 1.2
Some updates after Version 1.1:
-
Updated formula reader. Now it can also run with formulas including 0
such as C0N0O3H2 -
Updated canBuildGraph function for early uneven degree sum recognition
such as C5N2O5H1 -
Cleaned MAYGEN class.
-
Decreased number of tests in test class.Will update it again later.
Version 1.1
The algorithm is optimized by re-ordering the atom partitions.
Version 1.0
V1.0 Create LICENSE