Releases: aligfellow/xyzgraph
Releases · aligfellow/xyzgraph
v1.4.8
What's Changed
- Orca parse by @aligfellow in #20
- Period scaling by @aligfellow in #21
- Rdkit tm by @aligfellow in #22
- Metal metal by @aligfellow in #23
- add safe checks to limit agostic M-H interactions by @aligfellow in #24
- ML bonding cleanup, improved alignment of xyz2mol_tm graph by @aligfellow in #25
- Kekule init by @aligfellow in #26
- Mh bug by @aligfellow in #27
- Kekule by @aligfellow in #30
- Metal ligand by @aligfellow in #31
- Multixyz by @aligfellow in #32
- Validate bond by @aligfellow in #33
Full Changelog: v1.1.0...v1.4.8
v1.1.0
Merge pull request #19 from aligfellow/metadata Metadata
v1.0.0
Initial release