MD API Dataset Converter [Utility]ΒΆ

Category Paths

  • Product-based/Molecular Dynamics

  • Role-based/Computational Chemist

  • Role-based/Medicinal Chemist

  • Task-based/Molecular Dynamics

  • Solution-based/Hit to Lead/Affinity Prediction/STMD


  • Purpose

    • This Floe has been design to convert deprecated datasets produced by running Floes in the MD affinity packages with version < 5.0.0. In particular the datasets generated by the Floes: Bound Protein-Ligand MD, Ligand Bound and Unbound Equilibration for NES and Solvate and Run MD. After the conversions the datasets will be fully compatible with the updated MD affinity package Floes

    • Method Recommendations/Requirements:

      • One input is required:

        • The Deprecated Dataset to be converted

  • Expertise Level:

    • Regular

  • Compute Resource:

    • Low

  • Keywords:

    • MD, Utility

  • Related Floes:

    • Ligand Bound and Unbound Equilibration for NES [MDPrep] [MD]

    • Bound Protein-Ligand MD [MDPrep] [MDRun]

    • Solvate and run MD [MDAnalysis]

Promoted Parameters

Title in user interface (promoted name)

  • Failed Dataset (fail) type: dataset_out: Output dataset of failed calculations
    Default: failed_dataset
  • Deprecated Datarecord (in) type: data_source: Deprecated MD API Input Dataset
  • New MD API Dataset (out) type: dataset_out: The new MD Dataset compatible with the new MD Affinity floes