What's Changed
- Initial skeleton by @dwhswenson in #21
- Add some changes requested in PR #21 by @IAlibay in #22
- Fix setup.cfg to include packages by @dwhswenson in #25
- Add base Scorer by @dwhswenson in #26
- atommapping implementation by @richardjgowers in #28
- Prevent CodeCov from running on forks, cron jobs by @dwhswenson in #27
- Convert to normal package; add utils; move errors to utils/errors by @dwhswenson in #32
- AtomMapper base classes by @dwhswenson in #30
- Remove Scorers by @dwhswenson in #33
- Molecule class by @dwhswenson in #39
- [WIP] Network container class by @dwhswenson in #40
- Add a simple coveragerc to ignore tests in reporting by @IAlibay in #44
- Tests for Network object by @dwhswenson in #43
- Add Versioneer by @mikemhenry in #45
- WIP: Lomap atommapper by @richardjgowers in #31
- suggested Network & Molecule changes by @richardjgowers in #46
- update AtomMapping type annotations by @richardjgowers in #48
- Set up basic mypy CI by @IAlibay in #50
- omit _version.py from coverage by @IAlibay in #53
- Proposed API change on AtomMapper by @dwhswenson in #56
- CLI Skeleton by @dwhswenson in #49
- network planning functions started by @richardjgowers in #41
- CLI for AtomMapping by @dwhswenson in #57
- added stubs for Molecule conversions by @richardjgowers in #58
- Molecule serialization/deserialization by @dwhswenson in #63
- Network Serialization by @dwhswenson in #64
- Docsdocsdocs by @richardjgowers in #66
- Skip running OE license check on PR by @mikemhenry in #71
- Add serialization test data script by @dwhswenson in #69
- Add support to get molecule name from _Name prop by @dwhswenson in #68
- Add support for CLI
--molto load SDF by @dwhswenson in #67 - Add visualization to AtomMapping by @mikemhenry in #60
- [WIP] Combine visualization with CLI by @dwhswenson in #72
Full Changelog: https://github.com/OpenFreeEnergy/openfe/commits/v0.1