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README.md 2025-10-19 1.1 kB
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MolecularGraph v0.22.0

Diff since v0.21.1

  • Breaking changes
  • Moved to JSON.jl v1.
    • StructUtils has been added as a direct dependency.
    • Introduced new internal data types for graph-level properties (e.g. StereocenterMap, Coords2d, etc.).
    • Removed to_dict and to_json. Use JSON.json and JSON.parse instead. mol_from_json(json::AbstractString) is a convenient interface to auto-detect JSON format.
    • Slightly improved (de)serialization performance.
  • Implement generic inchitomol() with stereo support (#138) (by @hhaensel).
  • MolGraph default initializers records unusual valence warning to gprops.log.
  • Improved error handling in compiled package to prevent segfault.
  • Properly scaled coordinates in SDFile output (adapted conventional bond length, 0.825).
  • Added tests
  • Fixed some descriptor functions and improved SDFile reader performance.
  • Fixed some wrong stereochemistry.

Merged pull requests: - implement generic inchitomol() with stereo support (#138) (@hhaensel)

Source: README.md, updated 2025-10-19