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Releases: MehmetAzizYirik/MAYGEN

Version 1.8

12 Sep 19:23
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  • 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

01 Sep 18:12
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  • Added --sdfCoord option for SDF with atom coordinates
  • Replaced SDF functions with CDK SDFWriter
  • Reformated the code

Version 1.6

24 Aug 12:38
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  • Added SMILES functions
  • Updated SMILES and SDF output formats
  • Cleaned code

Version 1.5

26 Jul 16:21
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  • Added the multithreading option.
  • Fixed the SDFwriter issue.
  • Updated readme and source code for -tsv and -m.

Version 1.4

14 Jun 17:45
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  • 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

08 Jun 18:57
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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

30 Apr 05:32
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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

26 Apr 13:15
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The algorithm is optimized by re-ordering the atom partitions.

Version 1.0

20 Apr 20:03
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V1.0

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