Skip to content

Latest commit

 

History

History
210 lines (116 loc) · 3.56 KB

CHANGELOG.md

File metadata and controls

210 lines (116 loc) · 3.56 KB

Change Log

v1.2.1 - 2025-02-15

  • Internal improvements
  • Extension of GWB support to positioning via @NUM operator in GWB structures

v1.2.0 - 2025-02-15

Added

  • GWB support
  • IUPAC Export for GWB sequences

v1.1.0 - 2024-12-18

v1.0.0 - 2024-08-16

v0.5.11 - 2023-06-09

Relax requirement restrictions to allow for RDKit versions newer then 2021-09-02

v0.5.10

v0.5.2-0.5.9 - 2023-01-26/27

Implementation of a CLI for GlyLES including debugging

Added

  • CLI for GlyLES

v0.5.1 - 2023-01-12

Release for publication in Journal of Cheminformatics

Added

  • Incorporate for networkx 3.0 use in glycowork

v0.5.0 - 2022-11-09

Release for publication in Journal of Cheminformatics

Added

  • ?,?-Anhydro configurations of glycan implemented for structural representation
  • Open-form representations for "-aric", "-onic", "-ulosonic", and "-ulosaric" glycans
  • Example notebooks and documentation on ReadTheDocs.
  • 99% of the structures in the glycowork database can be converted (if they are convertible).

v0.4.2 - 2022-09-06

Fixed

  • Bug fixed

v0.4.1 - 2022-09-02

Fixed

  • Patch for full representation mode of glycans
  • Logging levels based on python logging module introduced instead of own logging mix

v0.4.0 - 2022-08-25

Added

  • Ternary and Quarternary branching is now possible. Monomers may have up to four children in the tree-like structure of a glycan.
  • More tests for the new functionality
  • Support for two new IUPAC representations (full and simplified according to SNFG) beside the current IUPAC-condensed
  • Now supporting most of the functional groups in CSDB and glycowork.

Changed

  • Monomers only in RDKit representation possible. NetworkX-implementation has been removed
  • Adding of functional groups completely reworked
  • Comments and code style improved, also a bit of a cleanup
  • Default output-type is return instead of commandline prints

v0.3.1 - 2022-05-18

Fixed

  • Bug fixed in ANTLR4 package version requirement

v0.3.0 - 2022-02-10

Release for 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop (Link)

Added

  • Length restrictions for glycans lifted, now also glycan trees of depth > 9 parsable

Changed

  • Improved descriptions in READMEs

v0.2.1 - 2022-02-10

Added

  • Detailed description
  • Two more tests for the length of branches
  • Changelog

Changed

  • Improved descriptions in README

v0.2.0 - 2022-01-26

Added

  • More tests
  • More parsable and translatable modifications

Changed

  • Representation of Neuraminic Acid

Fixed

  • Bug fixes regarding C1-atom detection

v0.1.2 - 2022-01-16

Added

  • More tests

Fixed

  • Bugs with modifications fixed

v0.1.1 - 2022-01-10

Added

  • More tests
  • Bugs with modifications reported in README

v0.1.0 - 2022-01-03

Added

  • Distinction in pyranoses and furanoses
  • More tests

v0.0.4 - 2021-12-15

Fixed

  • Description in README

v0.0.3 - 2021-12-13

Fixed

  • README made parsable for pypi

v0.0.2 - 2021-12-13

Changed

  • Code style and README improvements

v0.0.1 - 2021-12-13

Initial release

Added

  • Code base to convert SMILES from IUPAC notation to SMILES notation