1.1.3

This release contains minor bug fixes.

What's Changed

• feat:support bias by @dp-yuanyn in #131
• fix: add kernel type info by @ysyecust in #132
• Enhance run info by @lucifer1004 in #134
• Bump docker/build-push-action from 5 to 6 by @dependabot in #135
• new version for pdb2pdbqt by @zhangplpl in #117
• Optimize CUDA codes in precalculate.cu by @kongexp in #137
• fix: typo in Dockerfile by @k-ujihara in #145
• Fix uninitialized f0 and re-enable sm75/sm86/sm89 by @lucifer1004 in #120
• fix: update boost::filesystem include header by @caic99 in #146
• chore: update project version to 1.1.3 by @caic99 in #147

New Contributors

• @dependabot made their first contribution in #135
• @zhangplpl made their first contribution in #117
• @kongexp made their first contribution in #137
• @k-ujihara made their first contribution in #145

Full Changelog: 1.1.2...1.1.3

1.1.2

What's Changed

• docs: remove unidock_ad4 in README by @dp-yuanyn in #98
• fix: ligandprep skip failed cases by @dp-yuanyn in #99
• Update version number in CMakeLists.txt by @ysyecust in #101
• Docs: add conda-forge install instructions by @caic99 in #103
• Docs: fix typo in conda-forge instructions by @caic99 in #104
• Docs: add introduction to uni-dock benchmarks by @caic99 in #105
• Fix path error in README.md by @ysyecust in #108
• build: add unidock_tools dependency in toml by @dp-yuanyn in #110
• fix:unidock pipeline one ligand failed case by @dp-yuanyn in #116
• [feature] unidock tools add required dependencies by @Hong-Rui in #119
• fix: env readd mgltools and remove tests using ad4 temporary by @dp-yuanyn in #121
• test: readd ad4 tests by @dp-yuanyn in #122
• fix: unidock pipeline ligand index list too long err by @dp-yuanyn in #127
• build: change docker build runner from github to self by @dp-yuanyn in #128
• feat: update ligand group method by @ysyecust in #125

Full Changelog: 1.1.1...1.1.2

1.1.1

What's Changed

• fix: mcdock write same conf in confgen stage by @dp-yuanyn in #79
• Format code and remove unused code by @ysyecust in #81
• Test: use public image for testing unidock_tools by @caic99 in #83
• Refactor CMakeLists.txt by @wzf03 in #80
• Fix: array index out of range by @caic99 in #86
• fix:mcdock rigid docking; test:remove mcdock rmsd assert by @dp-yuanyn in #87
• Build: update conda build script for CUDA 12 and uni-dock subfolder by @caic99 in #90
• feat: unidock_pipeline add support for score_only and local_only; doc: update unidock perf png by @dp-yuanyn in #91
• doc: update unidock perf images by @dp-yuanyn in #92
• Build: disable sm_90 arch for forward compatibility on CUDA 11.2 by @caic99 in #95
• fix: unidock_pipeline read only one ligand for big sdf by @dp-yuanyn in #96
• Docs: add cuda toolkit requirement by @caic99 in #97

New Contributors

• @wzf03 made their first contribution in #80

Full Changelog: 1.1.0...1.1.1

1.1.0

What's Changed

Features

• v1.1 by @ysyecust @dp-yuanyn @zhengh96 @caic99 in #77
  • Templatize compute kernels
  • Update docs, CI/CD pipeline, and Dockerfiles
• unidock_tools support PDB-format protein file, support ligand file without hydrogen and 3D conf by @YNYuan in #19
• Hypnopump/rough edges by @hypnopump in #22
• sync torsion tree update from nashtools by @Hong-Rui in #43
• Warp parallel by @lucifer1004 in #56
• CUDA stream optimisation by @envidian in #63
• Feature/hbond by @ysyecust in #64
• [GPU setting] device id by @envidian in #71
• [paired_batch_size] Write score by @envidian in #72
• Update MAX_NUM_OF_RIGID_ values in SmallConfig, MediumConfig, and Lar… by @ysyecust in #78

Bug Fixes

• Fix warning by @ysyecust in #17
• remove obsolete debug info by @caic99 in #16
• Fix typo in logging by @lucifer1004 in #36
• Style/formatcode by @ysyecust in #46
• fix ligand_index option bug by @UR-Free in #48
• Minor fix for logical AND by @prabindh in #49

Docs

• Update docs for boost version requirement by @caic99 in #18
• Update FAQ in README.md for uni-dock by @caic99 in #38
• docs: update installing instructions by @caic99 in #47
• Update README.md by @baixiaokuang in #52
• Docs: Add Uni-Dock logo by @caic99 in #68

CI/CD

• cicd trigger in main by @YNYuan in #26
• unidock_tools ci by @YNYuan in #24
• fix ut by @dp-yuanyn in #66

New Contributors

• @ysyecust made their first contribution in #17
• @caic99 made their first contribution in #16
• @YNYuan made their first contribution in #19
• @UR-Free made their first contribution in #20
• @hypnopump made their first contribution in #22
• @lucifer1004 made their first contribution in #36
• @prabindh made their first contribution in #49
• @baixiaokuang made their first contribution in #52
• @envidian made their first contribution in #63
• @dp-yuanyn made their first contribution in #66

Full Changelog: https://github.com/dptech-corp/Uni-Dock/commits/1.1.0

1.0.0

The executable of Uni-Dock using vina & vinardo scoring function unidock and ad4 scoring function unidock_ad4 is provided below.
Use conda to install Uni-Dock: conda install -c https://conda.mlops.dp.tech/caic -c conda-forge unidock. An offline conda package is provided in the attachment: run conda install -c conda-forge unidock-1.0.0-5_5.tar.bz2 after downloading the file.