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PyeMap 2.0
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@gayverjr gayverjr released this 31 Jan 08:14
· 14 commits to main since this release
v2.0.0
c27eae8

In version 2.0, PyeMap is now capable of mining protein graphs for shared ET pathways/motifs. This is available under the
pyemap.graph_mining modules.

Changelog:

Single Protein

  • Automatic identification of redox-active metal ions
  • Support for pathway visualization in nglview widget
  • New degree-based edge pruning algorithm
  • User control over residue depth and RSA thresholds for determining buried/surface exposed

Graph Mining

  • gSpan and pattern matching algorithms
  • Control over substitutions and edge thresholds
  • Sequence and structural based clustering of protein subgraphs
  • Support for subgraph visualization in nglview widget

General Improvements

  • Improved SMILES strings for standard amino acids and ET active moieties
  • Improved visualization of residues using RDKit
  • Remove wget dependency, use requests to fetch files
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