This is an incremental release, featuring serialization improvements, several new features required by ecosystem tools such as stratocaster
, and some bugfixes and documentation improvements. Thanks to all the contributors to this release!
See our CHANGELOG for details.
What's Changed
- adding to LigandNetwork docstring by @atravitz in #390
- Fixing the conda cron by @IAlibay in #398
- 383 get connected subgraphs in an alchemicalnetwork by @atravitz in #409
- auto format all the things by @mikemhenry in #421
- Add pre-commit.ci by @mikemhenry in #384
- switch from macos-12 pin to macos-latest by @atravitz in #424
- Add the
n_protocol_dag_results
property toProtocolResult
by @ianmkenney in #381 - run pre-commit on empty pr by @mikemhenry in #431
- Save atom hybridization by @jthorton in #408
- Add a method for comparing components in ChemicalSystem objects by @ianmkenney in #418
- ignore another big auto format by @mikemhenry in #437
- Make
Transformation
andNonTransformation
subclassTransformationBase
by @dotsdl in #311 - Remove PR trigger from conda_cron by @IAlibay in #447
- Added zstandard compression tooling, added to bytes codec for JSON serialization by @dotsdl in #438
- Issue warning when pickling an
ExplicitMoleculeComponent
that RDKit Mol properties not preserved by @dotsdl in #344 - adds
LigandNetwork.reduce_graph
by @richardjgowers in #320 - Add
AtomMappingError
by @jthorton in #440 - Add
Protocol Errors
by @jthorton in #441 - release v1.2.0 by @dotsdl in #452
New Contributors
Full Changelog: v1.1.0...v1.2.0