Features Available in New Magnet

• Residue numbers, residue names, atom names, and “near” function for atom Selection

• SMARTS language for defining substructures in atom Selection

  • HBD, HBA
  • Hydrophobes
  • Specific core fragments

• Tests available in Expression section

  • Directional interactions: Distance, Angle, Torsion
  • VDW contact
  • Accessible Surface Area (ASA)
  • Pocket occupancy

• Possible Actions

  • Set variable, set atom property, label interactions
  • Output feature file
  • Keep/reject poses directly from DockIt cex-stream

Notes: