0.0.1
Pre-release
Pre-release
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)