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Refactor kinmodel set of scripts#2

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jaimergp wants to merge 4 commits intomasterfrom
kinmodel-refactor
Draft

Refactor kinmodel set of scripts#2
jaimergp wants to merge 4 commits intomasterfrom
kinmodel-refactor

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Description

Start refactor of @pkiruba's kinmodel (first set of patches in this fork).

Todos

  • Refactor scripts into library pieces and assemble the actual script as part of workflows
    • Structural alignment
    • Sequence alignment
    • Model building
    • Structure minimization
  • Provide Rosetta alternatives using OpenMM and others.

Questions

  • Availability of in-house datasets. Can we redistribute them with the code?

Status

  • Ready to go

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