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Commits on Apr 20, 2023

• Merge pull request #46 from berentx/fix_fingerprints_script

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  davidegraff

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• fix typo in scripts/fingerprints.py file

  sunhwan

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Commits on Nov 21, 2022

• Merge pull request #44 from coleygroup/ai4mat-tutorial

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  davidegraff

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• fix notebook

  degraff-roivant

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• Merge branch 'main' of github.com:coleygroup/molpal into ai4mat-tutorial

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Commits on Nov 8, 2022

• Update README.md

  davidegraff

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Commits on Sep 24, 2022

• update readme and notebook; add some assets

  davidegraff

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• add a full stop for john

  davidegraff

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Commits on Sep 23, 2022

• update tutorial

  davidegraff

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Commits on Sep 22, 2022

• move notebook

  davidegraff

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• add the tutorial nb

  davidegraff

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• update fps file

  davidegraff

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Commits on Sep 12, 2022

• remove filepaths from sbatch file

  davidegraff

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• missed a filler

  davidegraff

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• update readme to use new CLI commands

  davidegraff

  committed
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• Merge pull request #41 from stxinsite/feat/cli

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  davidegraff

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• Merge branch 'main' into feat/cli

  davidegraff

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• Bump version: 1.1.0 → 1.2.0

  davidegraff

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• Merge pull request #43 from coleygroup/feat/add-rdkit-to-setup

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  davidegraff

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• add rdkit to config files

  davidegraff

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Commits on Aug 30, 2022

• Merge branch 'main' of github.com:coleygroup/molpal into feat/cli

  degraff-roivant

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• update python versions

  degraff-roivant

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Commits on Jul 29, 2022

• change default

  degraff-roivant

  committed
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• improve readability

  degraff-roivant

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• lint/format + fix hyperopt

  degraff-roivant

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• fix argparse

  degraff-roivant

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Commits on Jul 8, 2022

• Merge pull request #40 from coleygroup/revision/dsp

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  davidegraff

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• Merge branch 'revision/dsp' of github.com:coleygroup/molpal into revision/dsp

  davidegraff

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• add some readme notes

  davidegraff

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• bold some readme stuff

  davidegraff

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• add better directions to HTS notebook

  davidegraff

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• update notebook

  davidegraff

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Commits on Jun 24, 2022

• fixing docking obj

  degraff-roivant

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Commits on Jun 21, 2022

• add entry scripts

  degraff-roivant

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• clean up args file

  degraff-roivant

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