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base repository: aspuru-guzik-group/Tartarus
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base: v0.1.0
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head repository: aspuru-guzik-group/Tartarus
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compare: main
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  • 20 commits
  • 51 files changed
  • 2 contributors

Commits on Jun 23, 2023

  1. Update readme

    @jwilles
    jwilles committed Jun 23, 2023
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  2. Update hce datasets

    @jwilles
    jwilles committed Jun 23, 2023
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  3. Remove pretrained models

    @jwilles
    jwilles committed Jun 23, 2023
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  4. Remove surrogate model and remove unneeded return values

    @jwilles
    jwilles committed Jun 23, 2023
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  5. Update gdb13 dataset

    @jwilles
    jwilles committed Jun 23, 2023
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  6. Update tadf

    @jwilles
    jwilles committed Jun 23, 2023
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  7. Update docking dataset

    @jwilles
    jwilles committed Jun 23, 2023
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  8. Add new docking script and executables

    @jwilles
    jwilles committed Jun 23, 2023
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  9. Update benchmark and example

    @jwilles
    jwilles committed Jun 23, 2023
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  10. Update docs

    @jwilles
    jwilles committed Jun 23, 2023
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  11. Update readme

    @jwilles
    jwilles committed Jun 23, 2023
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  12. Fix dependencies and imports

    @jwilles
    jwilles committed Jun 23, 2023
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Commits on Jun 24, 2023

  1. Unify executable paths in docking

    @jwilles
    jwilles committed Jun 24, 2023
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  2. Remove extra columns

    @jwilles
    jwilles committed Jun 24, 2023
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  3. Fix table

    @jwilles
    jwilles committed Jun 24, 2023
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  4. Merge pull request #7 from aspuru-guzik-group/feature/neurips-updates 

    Feature/neurips updates
    @akshat998
    akshat998 authored Jun 24, 2023
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Commits on Jun 27, 2023

  1. Update docs with executable permissions reminder

    @jwilles
    jwilles committed Jun 27, 2023
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Commits on Jun 30, 2023

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

    Update docs with executable permissions reminder
    @akshat998
    akshat998 authored Jun 30, 2023
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Commits on Sep 11, 2023

  1. accidentally did not add pdbqt file. Corrected

    @akshat998
    akshat998 committed Sep 11, 2023
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Commits on Apr 21, 2024

  1. removing mols for upd

    @akshat998
    akshat998 committed Apr 21, 2024
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