v3.1.0

Main changes

• The default lomap score's ecr_score now optionally takes a user defined minimum value to allow
  for networks with net charge changes. See #52 by @hannahbaumann

Other changes

• Change defaults to "what works" for gufe bindings by @IAlibay in #45
• Add docs badge to readme by @IAlibay in #49
• Update macos runner to macos-12 by @IAlibay in #54
• Update README.md by @mikemhenry in #55

New Contributors

• @hannahbaumann made their first contribution in #52

Full Changelog: v3.0.3...v3.1.0

v3.0.3

What's Changed

• Update CI & packaging by @IAlibay in #40
• include date in cache key by @mikemhenry in #46
• Make mapper tokenizable by @richardjgowers in #47

Full Changelog: v3.0.2...v3.0.3

v3.0.2 - generate_lomap_network fix

Fixes an issue with generate_lomap_network that would cause it to fail in systems where some mappings could not be generated

What's Changed

• Fix pkg_resources deprecation & path as context manager is a no-op by @IAlibay in #39
• add repr to LomapAtomMapper by @richardjgowers in #42
• score matrix was initially full of perfect values not worst values by @richardjgowers in #44

Full Changelog: v3.0.1...v3.0.2

3.0.1 - Hotfix - Fixes packaging

See previous release notes for changes in the 3.x series relative to 2.x

v3.0.0 - Added gufe bindings

Highlights

• The API for GraphGen has been reworked from accepting a DBMol object to instead accepting multiple parameters
• If you are programmatically using Lomap you might need to pin to the 2.x series of releases.
• Adds bindings for gufe API components. Allows interoperable use of Lomap in other free energy tooling.

What's Changed

• Add gufe Bindings to Lomap package by @richardjgowers in #29
• Improve CI by @mikemhenry in #30
• Update CI.yaml by @richardjgowers in #31
• Enforce single fragment from MCS by @richardjgowers in #33
• Switch to OFE theme and remove redundant CSS by @Yoshanuikabundi in #34
• add duecredit by @richardjgowers in #36

New Contributors

• @Yoshanuikabundi made their first contribution in #34

Full Changelog: v2.3.0...v3.0.0

v2.3.1 - whole fragments fix

Fixes issue #32 - Sometimes a disconnected structure was given as the mapping from MCS.

Full Changelog: v2.3.0...v2.3.1

v3.0.0

What's Changed

• Add gufe Bindings to Lomap package by @richardjgowers in #29
• Improve CI by @mikemhenry in #30
• Update CI.yaml by @richardjgowers in #31

Full Changelog: v2.3.0...v3.0.0a2

v2.3.0

What's Changed

• Issue 26 symmetry woes by @richardjgowers in #27

Full Changelog: v2.2.0...v2.3.0

v2.2.0

What's Changed

• Fix edge cases and refine code style. by @shishaochen in #18
• Explicitly decalre installation requirements. by @shishaochen in #19
• Switch to setup.cfg; update requirements by @dwhswenson in #21
• TST: Re-enable some disabled tests by @richardjgowers in #22
• Switch from rdkit-pypi to rdkit by @IAlibay in #23
• use common core for DBMolecules by @richardjgowers in #25

New Contributors

• @shishaochen made their first contribution in #18

Full Changelog: v2.1.0...v2.2.0

v2.1.0

Added support for mappings without element changes