Convert MD Analysis results to Cluster-Centric Dataset [Utility]¶
Solution-based/Hit to Lead/Affinity Prediction/STMD
Solution-based/Small Molecule Lead-opt/Affinity
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.
Input is an output dataset from a protein-ligand MD analysis Floe: * Short Trajectory MD with Analysis * Analyze Protein-Ligand MD
The resulting cluster-centric dataset is not intrinsically ordered by ligand, but this can be done in the spreadsheet of the Analyze page.
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.
Title in user interface (promoted name)
- Failed Dataset (fail) type: dataset_out: Output dataset of failed calculationsDefault: failed_dataset
- MD Analysis Input Dataset (in) type: data_source: Input dataset from MD Analysis
- Cluster-Centric Dataset (out) type: dataset_out: Output cluster-centric datasetDefault: cluster_centric_dataset