Fix protein.pdb files; remove GROMACS-specific files; drop LFS usage#52

Merged

dotsdl merged 39 commits intomainfrom fix_data

Oct 7, 2022

+146,555-39,900

Commits on May 9, 2022

Commits on May 31, 2022

Dropping all LFS filters to avoid LFS handling of all files
dotsdl
committed

Commits on Jun 2, 2022

Merge branch 'main' into fix_data
dotsdl
committed

Commits on Jun 3, 2022

Updated PDB files and docked ligands
bobym
committed

Commits on Jun 4, 2022

Commits on Jun 6, 2022

Commits on Jun 7, 2022

Replace TNKS2 protein.pdb
bobym
committed

Commits on Jun 10, 2022

PDE10 ligand fix
bobym
committed

Commits on Jun 11, 2022

Remove DS_Store OSX files; add proper gitignore for these
dotsdl
committed

Commits on Jun 12, 2022

Commits on Jun 23, 2022

Commits on Jul 14, 2022

Update protein.pdb
bobym
committed

Commits on Sep 6, 2022

Push CLI-prepped protein structures, split non-metal cofactors, include prep documentation
bobym
committed

Commits on Oct 4, 2022

Remove large files from preparation folder
bobym
committed