Code

Merge upstream#5

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donbyron02 merged 39 commits intomainConifer-Point/DiffDock:mainfrom dbryan/merge-upstreamConifer-Point/DiffDock:dbryan/merge-upstreamCopy head branch name to clipboardOct 15, 2024

+260,129-5,215

Commits

Commits on Feb 28, 2024

• first commit v1.1

  gcorso

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• Add Dockerfile for creating container.

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  jsilter

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• Merge pull request gcorso#182 from gcorso/dev_v1.1

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  jsilter

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• Minor bugfix in Dockerfile (old paths)

  jsilter

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• Add examples

  jsilter

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Commits on Mar 3, 2024

• Rename default_inference_args.yaml to inference_args.yaml

  amorehead

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Commits on Mar 4, 2024

• Rename inference_args.yaml to default_inference_args.yaml

  amorehead

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• Update README.md

  amorehead

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• Merge pull request gcorso#188 from BioinfoMachineLearning/amorehead-patch-inference-args

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  gcorso

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• Break from download loop once the model has been downloaded.

  jsilter

  committed
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• Fix conda install instructions in README.

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  jsilter

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Commits on Mar 5, 2024

• Update README.md

  gcorso

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Commits on Apr 9, 2024

• Add example CSV file

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  jsilter

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Commits on Apr 25, 2024

• Improved logging

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  jsilter

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• Improve memory efficiency of graph convolution operation.

  jsilter

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Commits on Apr 30, 2024

• Various bugfixes

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  jsilter

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Commits on May 5, 2024

• fix a typo

  deepsatflow

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Commits on May 6, 2024

• Merge pull request gcorso#222 from satishgaurav/patch-1

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  jsilter

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Commits on Jun 10, 2024

• Set any nans/infs in model scores to a small value.

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  jsilter

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• Pin setuptools version

  jsilter

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Commits on Jun 20, 2024

• Add __init__ files to all python modules. There were import failures in some cases, when project not in root directory without own virtual env

  

  Alexander Schepetilnikov

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Commits on Jul 8, 2024

• fix issue with different sequences and order

  gcorso

  committed
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Commits on Jul 15, 2024

• changing zero to nan to allow filtering of nan in new_extract_receptor_structure

  bamattsson

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  8c0b943

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Commits on Aug 30, 2024

• fix docker build command in README.md

  juliocesar-io

  committed
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• update README with GPU instructions

  juliocesar-io

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Commits on Sep 3, 2024

• Merge pull request gcorso#236 from burn-in-soul/feat/inits

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  jsilter

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• Merge pull request gcorso#248 from juliocesar-io/main

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  jsilter

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• Merge pull request gcorso#241 from bamattsson/fixing_bug_in_atom_preprocessing

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  jsilter

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Commits on Sep 4, 2024

• Fix environment.yml

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  jsilter

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Commits on Sep 5, 2024

• Update README.md

  gcorso

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Commits on Oct 15, 2024

• Merge branch 'gcorso/main' into dbryan/merge-upstream

  donbyron02

  committed
  53592fd

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• Fix typo

  donbyron02

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  fd8a452

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• Forgot something

  donbyron02

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  14c80cc

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• Update cp_diffdock_api for new diffdock module

  donbyron02

  committed
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• Workaround logging bug

  donbyron02

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• Use latest diffdock dependencies

  donbyron02

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• Force python3.10 for venv

  donbyron02

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• Don't need cp_inference_module anymore

  donbyron02

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• Upgrade pip when installing packages

  donbyron02

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