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README.md 2025-06-24 563 Bytes
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MolecularGraph v0.20.1

Diff since v0.20.0

  • The shortest path algorithm used inside sssr was specialized for typical molecular graph tasks and get more efficient.
  • Implemented Base.copy for MolGraph and MolProperty types (#131). Similar to copy(graph::SimpleGraph), this returns a deepcopy in effect, but far faster than deepcopy.
  • Fixed RDKit fingerprint options and added some method aliases.
  • MolProperty types are no longer mutable.
  • Fixed sdfilereader (#135)
Source: README.md, updated 2025-06-24