Commit e9f1dec8 authored by Alexander Rose's avatar Alexander Rose
Browse files

Adjusted selection strings to work with NGL 

The selection language in NGL is different from the one in eg VMD, see http://arose.github.io/ngl/doc/#User_manual/Usage/Selection_language
parent 1884dd06

deepchem/utils/visualization.py

+2 −2
Original line number Diff line number Diff line
@@ -26,10 +26,10 @@ def visualize_complex(complex_mdtraj): 
  "sele": "protein", "color": "residueindex"

  } },

  { "type": "licorice", "params": {

  "sele": "(not hydrogen) and (resi (%s))" %  binding_pocket_residues

  "sele": "(not hydrogen) and (%s)" %  binding_pocket_residues

  } },

  { "type": "ball+stick", "params": {

  "sele": "resn LIG"

  "sele": "LIG"

  } }

  ]

  return ngltraj

CRA Git | Maintained and supported by SUSTech CRA and CCSE