Releases: SimonBoothroyd/nagl
Releases · SimonBoothroyd/nagl
0.0.10
What's Changed
- Allow loss function customisation by @jthorton in #43
- OpenFF-Toolkit>0.11 update by @jthorton in #44
- Add CodeQL workflow for GitHub code scanning by @lgtm-com in #47
- Update to PEP 517 and fix CI by @SimonBoothroyd in #48
- Drop multiple edge types by @SimonBoothroyd in #49
- Add average formal charge feature by @SimonBoothroyd in #50
- Add full configuration objects and code cleanup by @SimonBoothroyd in #51
- Drop SQLite data in favour of parquet by @SimonBoothroyd in #52
- Condense NN modules and improve namings by @SimonBoothroyd in #53
- Support external atom and bond features by @SimonBoothroyd in #54
- Add basic HTML report of predicted atom labels by @SimonBoothroyd in #55
- Fix lightning data module batch size and performance by @SimonBoothroyd in #56
- Add helper to label molecule batch and update examples by @SimonBoothroyd in #57
- Include HTML atom label report when using MLFlow by @SimonBoothroyd in #58
- Improve lightning data module caching by @SimonBoothroyd in #59
- Drop OpenFF in favour of RDKit by @SimonBoothroyd in #60
- add Global loss functions by @jthorton in #61
- Update dipole error by @jthorton in #62
- Dipole reshape by @jthorton in #63
New Contributors
Full Changelog: 0.0.9...0.010
Contributors
SimonBoothroyd and jthorton
Assets 2
0.0.9
0.0.8
0.0.7
Fixed bugs:
- Fix store molecules with same InChI but different SMILES #39 (SimonBoothroyd)
0.0.6
Implemented enhancements:
- Use SMARTS to find ring atoms / bonds #36 (SimonBoothroyd)
- Delete orphaned DB rows on record deletion #35 (SimonBoothroyd)
0.0.5
0.0.4
0.0.4 (2022-01-16)
Implemented enhancements:
- Expose conformer RMS through label CLI #33 (SimonBoothroyd)
0.0.3
0.0.2
0.0.2 (2021-12-21)
Implemented enhancements:
- Add initial protomer enumeration support #30 (SimonBoothroyd)
- Expose option to include all resonance transfer pathways #29 (SimonBoothroyd)
- Add
normalize_moleculeutility #28 (SimonBoothroyd) - Replace enumerate resonance arg with callable #27 (SimonBoothroyd)
- Significantly optimize resonance enumeration #26 (SimonBoothroyd)
0.0.1
0.0.1 (2021-12-03)
Implemented enhancements:
- Support loading multiple datasets in data module #25 (SimonBoothroyd)
0.0.1-rc.2 (2021-12-01)
Implemented enhancements:
- Don't one-hot encode booleans #23 (SimonBoothroyd)
- Add a general lightning data module #22 (SimonBoothroyd)
0.0.1-rc.1 (2021-11-29)
Implemented enhancements:
- Split labelling into separate module #21 (SimonBoothroyd)
- Add
DGLMoleculeto device #20 (SimonBoothroyd) - Remove superfluous configs and clean-up API #19 (SimonBoothroyd)
- Improve performance of retrieving from SQL DB #18 (SimonBoothroyd)
- Order of magnitudes speed up of conformer comparison #17 (SimonBoothroyd)
- Improve label CLI performance #16 (SimonBoothroyd)
- Simplify the molecule DB store #15 (SimonBoothroyd)
- Add initial support for resonance structures #14 (SimonBoothroyd)
- Adds data set from molecule store function #12 (SimonBoothroyd)
- Make the label CLI more resilient and informative #11 (SimonBoothroyd)
- Add Basic provenance to Labelled Molecule Store #7 (SimonBoothroyd)
- Replace OE calls with OFF toolkit calls #6 (SimonBoothroyd)
- SQL Based Storage of Annotated Molecules #5 (SimonBoothroyd)
Fixed bugs:
- Temporary fix guessing stereochemistry of pyramidal N #10 (SimonBoothroyd)
0.0.1-alpha.4 (2021-01-03)
Fixed bugs:
- Add Explicit Hydrogens When Computing AM1 Labels #4 (SimonBoothroyd)
0.0.1-alpha.3 (2020-12-31)
Fixed bugs:
- Store Conformers on Molecule After Labelling. #3 (SimonBoothroyd)
0.0.1-alpha.2 (2020-12-30)
Fixed bugs:
- Only Retain Unique Enumerated Tautomers #2 (SimonBoothroyd)