gufe Change Log#

v1.2.0#

Added:

  • Added Protocol errors hierarchy

  • Added AtomMappingError

  • Added LigandNetwork.trim_graph

  • Added warning when pickling an ExplicitMoleculeComponent that RDKit mol properties not preserved by default.

  • JSON encoder now uses zstandard compression .

v1.1.0#

Added:

  • Use rever to manage changelog

  • KeyedChain GufeTokenizable representation was added, allowing GUFE objects to be deduplicated when serializing GufeTokenizables (PR #286).

  • Added to_json and from_json convenience methods to GufeTokenizables to more easily convert to a JSON keyed chain representation (PR #368).

Changed:

  • Minimum Python version has been raised to v3.10 (PR #340)

Fixed:

  • Fixed an issue where partial charges were not being read from rdkit Molecules where atom level properties were not set. This occured mainly when reading from an SDF file with partial charge tags (PR #312).

  • Fixed an issue where ProtocolDAG DAG order & keys were unstable / non-deterministic between processes under some circumstances (PR #315).

  • Fixed a bug where edge annotations were lost when converting a LigandNetwork to graphml, all JSON codec types are now supported.