v0.0.1

What's Changed

• Split commands to separate files by @sillitoe in #5
• Move db credentials to config by @sillitoe in #6
• Create model to handle AF2 domain/chain ids by @sillitoe in #7
• Add config printer by @sillitoe in #8
• Added option for filter-sse to cli by @bordin89 in #9
• Calculate sse by @bordin89 in #10
• First version of pLDDT and LUR module by @bordin89 in #11
• Add tests for optimise chopping boundaries by @sillitoe in #12
• add distinct to uniprot select statement by @sillitoe in #13
• Add ability to apply chopping to AF structures by @sillitoe in #16
• allow chopping based on uniprot ids by @sillitoe in #17
• fix parsing domain ids by @sillitoe in #18
• Add cif chopping by @sillitoe in #19
• Add KinFam workflow by @sillitoe in #20
• GH023: add simple workflow to test nextflow by @sillitoe in #24
• Improvements to basic workflow by @sillitoe in #27
• Processes abstracted into a shared file by @Rachel-Alcraft in #28
• added a platforms folder for site specific config by @robertvi in #31
• Gh33 setup for rjvs vm by @robertvi in #34
• minor changes to rjvs vm platform files by @robertvi in #35
• Working qsub config with platform specific config file for CS, new notes in main README by @robertvi in #39
• Gh032 myriad config by @Rachel-Alcraft in #41
• Added submodules for the test workflow as a start to refactoring by @Rachel-Alcraft in #42
• Dssp installation info added to readme by @Rachel-Alcraft in #48
• Gh049 oracledocs by @Rachel-Alcraft in #50
• Allow dataset files to be created from DB / CRH files by @sillitoe in #52
• GH022: load af archives to mongo by @sillitoe in #26
• Add command to calculate MD5 lookup by @sillitoe in #51
• filter out uniprot_domain_id header by @robertvi in #53
• Compare md5 crhs by @bordin89 in #54
• Gh044 testflow by @Rachel-Alcraft in #55
• Some test workflow integration with database and files functions by @Rachel-Alcraft in #57
• Improve dataset provider by @sillitoe in #58
• Foldseek by @bordin89 in #15
• Load AF files to mongodb by @sillitoe in #60
• CS benchmarking by @robertvi in #62
• Integrated file workflow as alt to database by @Rachel-Alcraft in #63
• Add globularity module and README.manual_run.md by @bordin89 in #59
• Add globularity measure for generic PDB files by @sillitoe in #65
• Add globularity tests before a refactor by @sillitoe in #66
• Process globularity from directory of PDB files (without chopping) by @sillitoe in #67
• fix globularity from pdb dir by @sillitoe in #68
• Make choppings work with (non-numeric, non-sequential) pdb residue labels by @sillitoe in #69

New Contributors

• @sillitoe made their first contribution in #5
• @bordin89 made their first contribution in #9
• @Rachel-Alcraft made their first contribution in #28
• @robertvi made their first contribution in #31

Full Changelog: https://github.com/UCLOrengoGroup/cath-alphaflow/commits/v0.0.1