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Releases: rowansci/rowan-python

v2.1.13 - Add PyPermm

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@corinwagen corinwagen released this 08 Jan 21:26
558c8d8

Full Changelog: v2.1.12...v2.1.13

Add ADMET + Membrane Permeability

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@corinwagen corinwagen released this 11 Dec 14:22
31b9637

Full Changelog: 2.1.11...v2.1.12

Add logfile to workflow

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@scschneider44 scschneider44 released this 18 Nov 21:56
2.1.11

pixi update

Minor updates

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@scschneider44 scschneider44 released this 17 Nov 19:58

Bumps stjames version

Add file download methods

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@scschneider44 scschneider44 released this 10 Nov 21:00
  • Added dcd download for pose analysis md
  • added pdb download for proteins

MSA and Batch Submit

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@scschneider44 scschneider44 released this 05 Nov 14:18
  • New MSA workflow available via submit_msa_workflow
  • New batch_submit_workflow function that works for all workflow types

Frequencies Access

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@scschneider44 scschneider44 released this 01 Oct 20:40

Add flag to read_calculation_to_molecules to allow for frequencies to be accessed.

Add Strain Workflow

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@scschneider44 scschneider44 released this 25 Sep 22:45
  • Add function to submit a strain workflow
  • Add Cofolding options

Minor fixes

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@scschneider44 scschneider44 released this 11 Sep 14:32
  • pydantic bug fix
  • Increase client timeout
  • Add more example scripts

Add aqueous solubility

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@eliaslmann eliaslmann released this 05 Sep 16:00
v2.1.4

update version and sync public