Data

Tools

Indexes

Applications

Experiments

Open Source Science

Recent Releases of https://github.com/dptech-corp/uni-dock

https://github.com/dptech-corp/uni-dock - 1.1.2

What's Changed

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

Full Changelog: https://github.com/dptech-corp/Uni-Dock/compare/1.1.1...1.1.2

- C++
Published by ysyecust almost 2 years ago

https://github.com/dptech-corp/uni-dock - 1.1.1

What's Changed

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

New Contributors

  • @wzf03 made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/80

Full Changelog: https://github.com/dptech-corp/Uni-Dock/compare/1.1.0...1.1.1

- C++
Published by ysyecust almost 2 years ago

https://github.com/dptech-corp/uni-dock - 1.1.0

What's Changed

  • Fix warning by @ysyecust in https://github.com/dptech-corp/Uni-Dock/pull/17
  • remove obsolete debug info by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/16
  • Update docs for boost version requirement by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/18
  • unidock_tools support PDB-format protein file, support ligand file without hydrogen and 3D conf by @YNYuan in https://github.com/dptech-corp/Uni-Dock/pull/19
  • support ligand structure based bias docking by @UR-Free in https://github.com/dptech-corp/Uni-Dock/pull/20
  • Yanghe/ligand prepare by @UR-Free in https://github.com/dptech-corp/Uni-Dock/pull/23
  • unidock_tools ci by @YNYuan in https://github.com/dptech-corp/Uni-Dock/pull/24
  • Hypnopump/rough edges by @hypnopump in https://github.com/dptech-corp/Uni-Dock/pull/22
  • cicd trigger in main by @YNYuan in https://github.com/dptech-corp/Uni-Dock/pull/26
  • Fix typo in logging by @lucifer1004 in https://github.com/dptech-corp/Uni-Dock/pull/36
  • Update FAQ in README.md for uni-dock by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/38
  • sync torsion tree update from nashtools by @Hong-Rui in https://github.com/dptech-corp/Uni-Dock/pull/43
  • Style/formatcode by @ysyecust in https://github.com/dptech-corp/Uni-Dock/pull/46
  • docs: update installing instructions by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/47
  • fix ligand_index option bug by @UR-Free in https://github.com/dptech-corp/Uni-Dock/pull/48
  • Minor fix for logical AND by @prabindh in https://github.com/dptech-corp/Uni-Dock/pull/49
  • Update README.md by @baixiaokuang in https://github.com/dptech-corp/Uni-Dock/pull/52
  • Warp parallel by @lucifer1004 in https://github.com/dptech-corp/Uni-Dock/pull/56
  • CUDA stream optimisation by @envidian in https://github.com/dptech-corp/Uni-Dock/pull/63
  • Feature/hbond by @ysyecust in https://github.com/dptech-corp/Uni-Dock/pull/64
  • Docs: Add Uni-Dock logo by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/68
  • fix ut by @dp-yuanyn in https://github.com/dptech-corp/Uni-Dock/pull/66
  • [GPU setting] device id by @envidian in https://github.com/dptech-corp/Uni-Dock/pull/71
  • [pairedbatchsize] Write score by @envidian in https://github.com/dptech-corp/Uni-Dock/pull/72
  • v1.1 by @caic99 in https://github.com/dptech-corp/Uni-Dock/pull/77
  • Update MAXNUMOFRIGID values in SmallConfig, MediumConfig, and Lar… by @ysyecust in https://github.com/dptech-corp/Uni-Dock/pull/78

New Contributors

  • @ysyecust made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/17
  • @caic99 made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/16
  • @YNYuan made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/19
  • @UR-Free made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/20
  • @hypnopump made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/22
  • @lucifer1004 made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/36
  • @prabindh made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/49
  • @baixiaokuang made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/52
  • @envidian made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/63
  • @dp-yuanyn made their first contribution in https://github.com/dptech-corp/Uni-Dock/pull/66

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

- C++
Published by caic99 almost 2 years ago

https://github.com/dptech-corp/uni-dock -

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.

- C++
Published by caic99 over 2 years ago