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jmborr / idpflex

Analysis of intrinsically disordered proteins by comparing MD simulations to Small Angle Scattering experiments
http://idpflex.readthedocs.io/en/latest/
MIT License
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Piece `cluster_trajectory()` into its components #66

Closed jmborr closed 6 years ago

jmborr commented 6 years ago
  1. Obtain centroids by RMSD of each trajectory chunk
  2. Cluster the centroids by RMSD or by custom distance matrix