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Analyzed about 1 year ago. based on code collected over 4 years ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Aug 25, 2020 — Sep 24, 2020 Showing page 17 of 97 Search / Filter on:
Fix broken BioSimSpace._SireWrappers.System.getBox().	Lester Hedges	More...				about 2 years ago
Update minimum Sire version. [ci skip]	Lester Hedges	More...				about 2 years ago
Update Sire version requirement.	Lester Hedges	More...				about 2 years ago
Update Exscientia devel to work with Sire 2023 API.	Lester Hedges	More...				about 2 years ago
Use Sire.Mol.Select to search for disulphides to allow property map.	Lester Hedges	More...				about 2 years ago
Simplify search used in disulphide test.	Lester Hedges	More...				about 2 years ago
Add note regarding 2023 atom selection workarounds.	Lester Hedges	More...				about 2 years ago
Fix distance restraints for single solute.	Lester Hedges	More...				about 2 years ago
Don't assume solute is MolNum(1).	Lester Hedges	More...				about 2 years ago
Added basic SOMD FEP test. [ref michellab/Sire#408]	Lester Hedges	More...				about 2 years ago
Avoid using empty selections when creating to/from dummy groups. [ref #408]	Lester Hedges	More...				about 2 years ago
Update perturbed residue search following Sire 2023 update.	Lester Hedges	More...				about 2 years ago
Validate bond parameters in parameterised molecule.	Lester Hedges	More...				about 2 years ago
Pass through property map to use in connectivity calculation.	Lester Hedges	More...				about 2 years ago
Use **kwargs to pass through engine-specific keyword arguments. [ref #372]	Lester Hedges	More...				about 2 years ago
Add support for parameterising with disulphide bridges. [ref #368]	Lester Hedges	More...				about 2 years ago
Allow user to specify maximum bond distance for bond hunter. [ref michellab/BioSimSpace#368]	Lester Hedges	More...				about 2 years ago
Detect disulphide bonds and add LEaP bond records. [ref #368]	Lester Hedges	More...				about 2 years ago
Updating website.	BioSimSpaceBot	More...				over 2 years ago
Write directly to SDF format where possible to preserve stereochemistry. [closes #389]	Lester Hedges	More...				over 2 years ago
Synchronise IO sub-package with sandpit. [ci skip]	Lester Hedges	More...				over 2 years ago
Updating website.	BioSimSpaceBot	More...				over 2 years ago
Update CHANGELOG for the 2023.0.0 pre-release.	Lester Hedges	More...				over 2 years ago
Tell user that CMAP records are currently unsupported. [closes #387]	Lester Hedges	More...				over 2 years ago
Updating website.	BioSimSpaceBot	More...				over 2 years ago
Pin ipywidgets and use base packages for openff-toolkit/interchange.	Lester Hedges	More...				over 2 years ago
Pin ipywidgets and use base packages for openff-toolkit/interchange.	Lester Hedges	More...				over 2 years ago
Depend on openff-toolkit, rather than base package.	Lester Hedges	More...				over 2 years ago
fix CI to accommodate the changes in alchemlyb (#27)	Zhiyi Wu	More...				over 2 years ago
Updating website.	BioSimSpaceBot	More...				over 2 years ago

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