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Commits on Apr 21, 2024

• removing mols for upd

  akshat998

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Commits on Sep 11, 2023

• accidentally did not add pdbqt file. Corrected

  akshat998

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Commits on Jun 30, 2023

• Merge pull request #8 from aspuru-guzik-group/chore/update-docs

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  akshat998

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  b112b81

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Commits on Jun 27, 2023

• Update docs with executable permissions reminder

  jwilles

  committed
  d21545d

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Commits on Jun 24, 2023

• Merge pull request #7 from aspuru-guzik-group/feature/neurips-updates

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  akshat998

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  15d2db2

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• Fix table

  jwilles

  committed
  0eb2dca

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• Remove extra columns

  jwilles

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  079f988

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• Unify executable paths in docking

  jwilles

  committed
  b008d28

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Commits on Jun 23, 2023

• Fix dependencies and imports

  jwilles

  committed
  093dbd3

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• Update readme

  jwilles

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  13269a4

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• Update docs

  jwilles

  committed
  041ecac

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• Update benchmark and example

  jwilles

  committed
  ca534c6

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• Add new docking script and executables

  jwilles

  committed
  f23ac26

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• Update docking dataset

  jwilles

  committed
  d20247d

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• Update tadf

  jwilles

  committed
  92286e1

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• Update gdb13 dataset

  jwilles

  committed
  16497e2

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• Remove surrogate model and remove unneeded return values

  jwilles

  committed
  76e7c4b

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• Remove pretrained models

  jwilles

  committed
  5e52d14

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• Update hce datasets

  jwilles

  committed
  90c6dff

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• Update readme

  jwilles

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Commits on Mar 31, 2023

• docking jupyter notebook updated

  akshat998

  committed
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Commits on Mar 30, 2023

• updated best molecules notebook

  akshat998

  committed
  224348f

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• jupyter notebook update

  akshat998

  committed
  fc6c4c2

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Commits on Mar 27, 2023

• Merge pull request #5 from aspuru-guzik-group/chore/docker-image-update

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  jwilles

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  6ec9b31

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• Update image paths

  jwilles

  committed
  2559427

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Commits on Mar 6, 2023

• Merge pull request #4 from aspuru-guzik-group/feature/docs-enhancement

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  akshat998

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  36f4c5a

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• Add README changes

  jwilles

  committed
  5da6836

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Commits on Mar 3, 2023

• Merge pull request #3 from jwilles/feature/packaging

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  akshat998

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  288006e

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• Remove deprecated dockerfile

  jwilles

  committed
  190c30c

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• Remove print

  jwilles

  committed
  50e0cf4

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• Add getting started docs

  jwilles

  committed
  5936f69

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• Swap dockerfiles

  jwilles

  committed
  5a23775

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Commits on Jan 25, 2023

• Modify docstrings

  jwilles

  committed
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• Add code examplees

  jwilles

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• Add docs

  jwilles

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