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This repository has been archived by the owner on Mar 16, 2023. It is now read-only.

Tags: MolecularAI/Icolos

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v1.10

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release candidate for v1.10

v1.9.0

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Version 1.9.0

v1.8.0

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Version 1.8.0

v1.7.1

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Version 1.7.1

v1.7.0

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Version 1.7.0

v1.6.1

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Merge remote-tracking branch 'bitbucket/master' into development

Conflicts:
	src/icolos/core/workflow_steps/pmx/base.py

v1.6.0

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Pull request #2: Development

Merge in ~KDMH016/icolos from development to master

* commit '5700deaa32e083a79e82b979aa75e193516fc128': (33 commits)
  update changelog + setup.py for v1.6
  implement execution checks for pmx classes
  add pmx rbfe integration test
  Small changes.
  update integration tests, minor formatting changes, fix bug in iterator writeout directory naming
  Added some examples.
  Added some examples.
  small tweak to iterator setup
  small tweak to iterator setup
  clear up nomenclature for executing via slurm backend
  clear up nomenclature for executing via slurm backend
  refactor workflow dispatch + slurm execution
  refactor workflow dispatch + slurm execution
  refactor workflow dispatch + slurm execution
  refactor workflow dispatch + slurm execution
  experimental parallelization of ligand_hybrid
  experimental parallelization of ligand_hybrid
  update README, add pytest dependencies to env
  update changelog, setup.py
  Fix to "AutoDock Vina" unit test.
  ...

v1.4.2

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Version 1.4.2