Changelog

0.0.9 (2022-06-16)

Closed issues:

openff-utilities 1.4 incompatibility #41

Fixed bugs:

Fix #41 #42 (mattwthompson)

0.0.8 (2022-04-12)

Fixed bugs:

Fix RDKit stereo changed from E/Z to cis/trans #40 (SimonBoothroyd)

0.0.7 (2022-03-30)

Fixed bugs:

Fix store molecules with same InChI but different SMILES #39 (SimonBoothroyd)

0.0.6 (2022-01-30)

Implemented enhancements:

Use SMARTS to find ring atoms / bonds #36 (SimonBoothroyd)
Delete orphaned DB rows on record deletion #35 (SimonBoothroyd)

0.0.5 (2022-01-24)

Implemented enhancements:

Allow custom charge / WBO methods #34 (SimonBoothroyd)

0.0.4 (2022-01-16)

Implemented enhancements:

Expose conformer RMS through label CLI #33 (SimonBoothroyd)

0.0.3 (2021-12-22)

Fixed bugs:

Handle uncaught exceptions when filtering #32 (SimonBoothroyd)

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_molecule utility #28 (SimonBoothroyd)
Replace enumerate resonance arg with callable #27 (SimonBoothroyd)
Significantly optimize resonance enumeration #26 (SimonBoothroyd)

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 DGLMolecule to 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)

0.0.1-alpha.1 (2020-12-29)

* This Changelog was automatically generated by github_changelog_generator