Convert MD Analysis results to Cluster-Centric Dataset [Utility]ΒΆ

  • Purpose:

    • This Floe postprocesses a Dataset from protein-ligand MD analysis to convert it into a cluster-centric dataset suitable to be used as input to other floes.

  • Method Recommendations/Requirements:

    • Input is an output dataset from a protein-ligand MD analysis floe: * Short Trajectory MD with Analysis * Analyze Protein-Ligand MD

  • Limitations

    • The resulting cluster-centric dataset is not intrinsically ordered by ligand, but this can be done in the spreadsheet of the Analyze page.

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Minimal

  • Keywords:

    • Utility

  • Related Floes:

    • Analyze Protein-Ligand MD [MDAnalysis]

    • Short Trajectory MD with Analysis [MDPrep] [MD]

The results datasets output from the protein-ligand MD analysis floes is ligand-centric, containing cluster information inside. To be able to select specific clusters to carry forward as input to another floe, this ligand centric dataset must be converted by this floe into a cluster-centric dataset.

Promoted Parameters

  • fail (dataset_out) : Fail Data Set
  • out (dataset_out) : Cluster Dataset Writer
  • in (data_source) : Input Dataset from MD Analysis