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Releases: aws-samples/drug-discovery-workflows

v2.21.0

16 Jun 21:53
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[2.21.0] - 2025-06-16

2.20.0 Changed

  • Update Boltz workflow to Boltz-2

2.20.0 Fixed

  • Fix dependabot alert re: protobuf version in AlphaFold container.

v2.20.0

06 Jun 15:02
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[2.20.0] - 2025-06-06

2.20.0 Changed

  • Archive OpenFold workflow

2.20.0 Fixed

  • Fix bug related to existing ECR repositories without AWS HealthOmics permission policy
  • Fix bug related to new traced_sdpa_esm2_t36_3B_UR50D_fp16.pt parameter file for Chai-1 model

v2.19.0

25 Mar 13:46
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[2.19.0] - 2025-03-25

2.19.0 Added

  • Added support for RFAntibody ( #59 )

2.19.0 Changed

  • Merge AlphaFold containers ( #52 )
  • Extend PPL calcualtions to include ESM2 ( #55 )

2.19.0 Fixed

  • Fix bug related to processing MSA and template search results for Chai-1 ( #61 )

v2.18.1

10 Mar 13:59
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[2.18.1] - 2025-03-010

2.18.1 Fixed

  • Fixed typo in Boltz-1 parameter URI

v2.18.0

07 Mar 22:26
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[2.18.0] - 2025-03-07

2.18.0 Added

  • Added support for Boltz-1 (Single Sequence Mode)
  • Added support for Deepstabp
  • Added support for Efficient Evolution
  • Added support for Efficient Evolution
  • Added support for ProteinMPNN-DDG
  • Added support for PEP-Patch
  • Added support for AggreScan 3D

v2.17.0

07 Mar 17:47
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2.17.0 Added

  • Added support for OpenFold2

v2.16.0

06 Mar 21:02
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2.16.0 Added

  • Added support for Colabfold-search workflow to generate MSA files.
  • Added protein complex prediction workflow.

2.16.0 Changed

  • Updated Chai-1 workflow to support MSA, template, and constraint files.
  • Updated the indexed Uniref30 data source to S3.

v2.15.1

19 Feb 20:52
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[2.15.1] - 2025-02-19

2.15.1 Fixed

  • Updated container build logic in scripts/testrun.sh
  • Added missing modules to README

v2.15.0

18 Feb 18:41
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[2.15.0] - 2025-02-18

2.15.0 Added

  • Added support for DiffAb antigen-specific design model from Helixon (PR 31)
  • Added support for Humatch mAb humanization model from Oxford Protein Informatics Group (PR 32)

2.15.0 Fixed

v2.14.1

29 Jan 22:47
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[2.14.1] - 2025-01-29

2.14.1 Fixed

  • Added missing region variable to Chai-1 base image.
  • Updated container build script to better handle missing remote repository credentials.